2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid

C17H22N2O6 — CID 4080153

IUPAC2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CC1(CC(=O)O)CCCCC1
InChIInChI=1S/C17H22N2O6/c1-25-14-9-12(19(23)24)5-6-13(14)18-15(20)10-17(11-16(21)22)7-3-2-4-8-17/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,18,20)(H,21,22)
InChIKeyIFZBXUYOJDWVJF-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.36
Rot. Bonds7

About 2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 4080153) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID4080153
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CC1(CC(=O)O)CCCCC1
InChIInChI=1S/C17H22N2O6/c1-25-14-9-12(19(23)24)5-6-13(14)18-15(20)10-17(11-16(21)22)7-3-2-4-8-17/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,18,20)(H,21,22)
InChIKeyIFZBXUYOJDWVJF-UHFFFAOYSA-N
XLogP3.36
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8025227
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 7610599
1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62881395
N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716313
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588907
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866472
2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 39729008
(4R)-N-(2-methoxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 7381302
3-(6-azaspiro[3.4]octan-6-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 99815045
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid (CID 4080153) is 2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid is COc1cc([N+](=O)[O-])ccc1NC(=O)CC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is IFZBXUYOJDWVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-25-14-9-12(19(23)24)5-6-13(14)18-15(20)10-17(11-16(21)22)7-3-2-4-8-17/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 350.37 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 4080153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).