4-(2-carboxyethyl)benzoic acid;hydroxylamine;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl (3Z)-3-hydroxyimino-2,2-dimethyl-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride

C70H78ClN3O19 — CID 172955198

IUPAC4-(2-carboxyethyl)benzoic acid;hydroxylamine;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl (3Z)-3-hydroxyimino-2,2-dimethyl-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride
SMILESCOC(=O)c1ccc2c(c1)/C(=N\O)C(C)(C)C2.COC(=O)c1ccc2c(c1)C(=O)C(C)(C)C2.COC(=O)c1ccc2c(c1)C(=O)CC2.COC(=O)c1ccc2c(c1)C(N)C(C)(C)C2.Cl.NO.O=C(O)CCc1ccc(C(=O)O)cc1.O=C(O)c1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C13H15NO3.C13H17NO2.C13H14O3.C11H10O3.C10H10O4.C10H8O3.ClH.H3NO/c1-13(2)7-9-5-4-8(12(15)17-3)6-10(9)11(13)14-16;2*1-13(2)7-9-5-4-8(12(15)16-3)6-10(9)11(13)14;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;11-9-4-3-6-1-2-7(10(12)13)5-8(6)9;;1-2/h4-6,16H,7H2,1-3H3;4-6,11H,7,14H2,1-3H3;4-6H,7H2,1-3H3;2-3,6H,4-5H2,1H3;1-2,4-5H,3,6H2,(H,11,12)(H,13,14);1-2,5H,3-4H2,(H,12,13);1H;2H,1H2/b14-11+;;;;;;;
InChIKeyCJHXBHROXLXQAH-PZHZLCPESA-N
MW1300.85 g/mol
LogP10.80
Rot. Bonds9

About 4-(2-carboxyethyl)benzoic acid;hydroxylamine;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl (3Z)-3-hydroxyimino-2,2-dimethyl-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride

4-(2-carboxyethyl)benzoic acid;hydroxylamine;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl (3Z)-3-hydroxyimino-2,2-dimethyl-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride (PubChem CID 172955198) has the molecular formula C70H78ClN3O19 and a molecular weight of 1300.85 g/mol. Its IUPAC name is 4-(2-carboxyethyl)benzoic acid;hydroxylamine;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl (3Z)-3-hydroxyimino-2,2-dimethyl-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-(2-carboxyethyl)benzoic acid;hydroxylamine;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl (3Z)-3-hydroxyimino-2,2-dimethyl-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride
PubChem CID172955198
Molecular FormulaC70H78ClN3O19
Molecular Weight1300.85 g/mol
Exact Mass1299.49
IUPAC Name4-(2-carboxyethyl)benzoic acid;hydroxylamine;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl (3Z)-3-hydroxyimino-2,2-dimethyl-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride
SMILESCOC(=O)c1ccc2c(c1)/C(=N\O)C(C)(C)C2.COC(=O)c1ccc2c(c1)C(=O)C(C)(C)C2.COC(=O)c1ccc2c(c1)C(=O)CC2.COC(=O)c1ccc2c(c1)C(N)C(C)(C)C2.Cl.NO.O=C(O)CCc1ccc(C(=O)O)cc1.O=C(O)c1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C13H15NO3.C13H17NO2.C13H14O3.C11H10O3.C10H10O4.C10H8O3.ClH.H3NO/c1-13(2)7-9-5-4-8(12(15)17-3)6-10(9)11(13)14-16;2*1-13(2)7-9-5-4-8(12(15)16-3)6-10(9)11(13)14;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;11-9-4-3-6-1-2-7(10(12)13)5-8(6)9;;1-2/h4-6,16H,7H2,1-3H3;4-6,11H,7,14H2,1-3H3;4-6H,7H2,1-3H3;2-3,6H,4-5H2,1H3;1-2,4-5H,3,6H2,(H,11,12)(H,13,14);1-2,5H,3-4H2,(H,12,13);1H;2H,1H2/b14-11+;;;;;;;
InChIKeyCJHXBHROXLXQAH-PZHZLCPESA-N
XLogP10.80
TPSA373.17 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001300.85
LogP ≤ 510.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2-carboxyethyl)benzoic acid;hydroxylamine;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl (3Z)-3-hydroxyimino-2,2-dimethyl-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride with MolForge

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Related Compounds

carbanide;3-[4-(2-carboxyethyl)phenyl]propanoic acid;hydroxylamine;methane;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-methylidene-1H-indene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride
CID 157290611
4-(2-carboxyethyl)benzoic acid;3-cyclopentylpropanoic acid;3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid
CID 172937943

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)benzoic acid;hydroxylamine;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl (3Z)-3-hydroxyimino-2,2-dimethyl-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride?
The IUPAC name of 4-(2-carboxyethyl)benzoic acid;hydroxylamine;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl (3Z)-3-hydroxyimino-2,2-dimethyl-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride (CID 172955198) is 4-(2-carboxyethyl)benzoic acid;hydroxylamine;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl (3Z)-3-hydroxyimino-2,2-dimethyl-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-(2-carboxyethyl)benzoic acid;hydroxylamine;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl (3Z)-3-hydroxyimino-2,2-dimethyl-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride?
The canonical SMILES for 4-(2-carboxyethyl)benzoic acid;hydroxylamine;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl (3Z)-3-hydroxyimino-2,2-dimethyl-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride is COC(=O)c1ccc2c(c1)/C(=N\O)C(C)(C)C2.COC(=O)c1ccc2c(c1)C(=O)C(C)(C)C2.COC(=O)c1ccc2c(c1)C(=O)CC2.COC(=O)c1ccc2c(c1)C(N)C(C)(C)C2.Cl.NO.O=C(O)CCc1ccc(C(=O)O)cc1.O=C(O)c1ccc2c(c1)C(=O)CC2.
What is the InChIKey of 4-(2-carboxyethyl)benzoic acid;hydroxylamine;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl (3Z)-3-hydroxyimino-2,2-dimethyl-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride?
The InChIKey is CJHXBHROXLXQAH-PZHZLCPESA-N. The full InChI is InChI=1S/C13H15NO3.C13H17NO2.C13H14O3.C11H10O3.C10H10O4.C10H8O3.ClH.H3NO/c1-13(2)7-9-5-4-8(12(15)17-3)6-10(9)11(13)14-16;2*1-13(2)7-9-5-4-8(12(15)16-3)6-10(9)11(13)14;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;11-9-4-3-6-1-2-7(10(12)13)5-8(6)9;;1-2/h4-6,16H,7H2,1-3H3;4-6,11H,7,14H2,1-3H3;4-6H,7H2,1-3H3;2-3,6H,4-5H2,1H3;1-2,4-5H,3,6H2,(H,11,12)(H,13,14);1-2,5H,3-4H2,(H,12,13);1H;2H,1H2/b14-11+;;;;;;;.
What are the key properties of 4-(2-carboxyethyl)benzoic acid;hydroxylamine;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl (3Z)-3-hydroxyimino-2,2-dimethyl-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride?
4-(2-carboxyethyl)benzoic acid;hydroxylamine;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl (3Z)-3-hydroxyimino-2,2-dimethyl-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride has a molecular weight of 1300.85 g/mol, XLogP of 10.80, 9 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)benzoic acid;hydroxylamine;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl (3Z)-3-hydroxyimino-2,2-dimethyl-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 172955198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).