1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid

C15H18N2O5 — CID 120539896

IUPAC1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)c1cccc([N+](=O)[O-])c1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H18N2O5/c1-16(15(14(19)20)8-3-2-4-9-15)13(18)11-6-5-7-12(10-11)17(21)22/h5-7,10H,2-4,8-9H2,1H3,(H,19,20)
InChIKeyDIIKRKSRDVIZEU-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.45
Rot. Bonds4

About 1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid

1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120539896) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120539896
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)c1cccc([N+](=O)[O-])c1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H18N2O5/c1-16(15(14(19)20)8-3-2-4-9-15)13(18)11-6-5-7-12(10-11)17(21)22/h5-7,10H,2-4,8-9H2,1H3,(H,19,20)
InChIKeyDIIKRKSRDVIZEU-UHFFFAOYSA-N
XLogP2.45
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120539960
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
1-[methyl-(2-oxo-1H-pyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120539554
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
CID 43595788
1-[methyl(pyridazine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120539383
N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9475347
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 160632488
3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 82326055
N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
N-tert-butyl-3-nitrobenzohydrazide
CID 134113421
N-methyl-3-nitro-N-pyrimidin-5-ylbenzamide
CID 69180461

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid (CID 120539896) is 1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid is CN(C(=O)c1cccc([N+](=O)[O-])c1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is DIIKRKSRDVIZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-16(15(14(19)20)8-3-2-4-9-15)13(18)11-6-5-7-12(10-11)17(21)22/h5-7,10H,2-4,8-9H2,1H3,(H,19,20).
What are the key properties of 1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid?
1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).