3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H18N2O6 — CID 4661755

IUPAC3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O6/c20-13(9-3-5-12(6-4-9)19(24)25)8-18-16(21)14-10-1-2-11(7-10)15(14)17(22)23/h1-6,10-11,13-15,20H,7-8H2,(H,18,21)(H,22,23)
InChIKeySQXZMDNCUYEISS-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.27
Rot. Bonds6

About 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 4661755) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID4661755
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O6/c20-13(9-3-5-12(6-4-9)19(24)25)8-18-16(21)14-10-1-2-11(7-10)15(14)17(22)23/h1-6,10-11,13-15,20H,7-8H2,(H,18,21)(H,22,23)
InChIKeySQXZMDNCUYEISS-UHFFFAOYSA-N
XLogP1.27
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3R,4R)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717587
(1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11880212
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropanecarboxamide
CID 94052165
3-[benzyl-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 5142444
N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide
CID 51716100
3-[[(2S)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 107214745
(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863633
(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260466
trans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 100851403
(1R,2S,3R,4S)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11903174
2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol
CID 115338787
(1R,2S,3R,4S)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869900

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 4661755) is 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NCC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SQXZMDNCUYEISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c20-13(9-3-5-12(6-4-9)19(24)25)8-18-16(21)14-10-1-2-11(7-10)15(14)17(22)23/h1-6,10-11,13-15,20H,7-8H2,(H,18,21)(H,22,23).
What are the key properties of 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 4661755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).