1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

C16H20N2O5 — CID 120690136

IUPAC1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(=O)NCC2(C(=O)O)CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5/c1-11-7-12(9-13(8-11)18(22)23)14(19)17-10-16(15(20)21)5-3-2-4-6-16/h7-9H,2-6,10H2,1H3,(H,17,19)(H,20,21)
InChIKeyYFVCPNCFYGEBPC-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.67
Rot. Bonds5

About 1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120690136) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is 1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120690136
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(=O)NCC2(C(=O)O)CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5/c1-11-7-12(9-13(8-11)18(22)23)14(19)17-10-16(15(20)21)5-3-2-4-6-16/h7-9H,2-6,10H2,1H3,(H,17,19)(H,20,21)
InChIKeyYFVCPNCFYGEBPC-UHFFFAOYSA-N
XLogP2.67
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
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-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369838
1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435644
3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278
1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544465
1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445101
N-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride
CID 119621424
N-(2-cyclopentyl-2-hydroxyethyl)-3-methyl-5-nitrobenzamide
CID 111425871
7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid
CID 119350687
3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid
CID 103152628
2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 120686766
1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115435645
1-[[(3-fluoro-4-methylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81368916

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 120690136) is 1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is Cc1cc(C(=O)NCC2(C(=O)O)CCCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YFVCPNCFYGEBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-11-7-12(9-13(8-11)18(22)23)14(19)17-10-16(15(20)21)5-3-2-4-6-16/h7-9H,2-6,10H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 320.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120690136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).