1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

C16H19FN2O5 — CID 120544465

IUPAC1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(F)cc(C(=O)NCC2(C(=O)O)CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19FN2O5/c1-10-7-11(17)8-12(13(10)19(23)24)14(20)18-9-16(15(21)22)5-3-2-4-6-16/h7-8H,2-6,9H2,1H3,(H,18,20)(H,21,22)
InChIKeyQRZQUHVWIIBBIV-UHFFFAOYSA-N
MW338.34 g/mol
LogP2.81
Rot. Bonds5

About 1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544465) has the molecular formula C16H19FN2O5 and a molecular weight of 338.34 g/mol. Its IUPAC name is 1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544465
Molecular FormulaC16H19FN2O5
Molecular Weight338.34 g/mol
Exact Mass338.13
IUPAC Name1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(F)cc(C(=O)NCC2(C(=O)O)CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19FN2O5/c1-10-7-11(17)8-12(13(10)19(23)24)14(20)18-9-16(15(21)22)5-3-2-4-6-16/h7-8H,2-6,9H2,1H3,(H,18,20)(H,21,22)
InChIKeyQRZQUHVWIIBBIV-UHFFFAOYSA-N
XLogP2.81
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.81
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-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435644
1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369838
1-[[(4-bromo-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120543747
N-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride
CID 119385166
1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435855
1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120690136
3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid
CID 119221379
1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369460
5-fluoro-3-methyl-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464062
1-[[(3-fluoro-4-methylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81368916
1-[[(2-fluoro-3-methylbenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445182
1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449966

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 120544465) is 1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is Cc1cc(F)cc(C(=O)NCC2(C(=O)O)CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QRZQUHVWIIBBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O5/c1-10-7-11(17)8-12(13(10)19(23)24)14(20)18-9-16(15(21)22)5-3-2-4-6-16/h7-8H,2-6,9H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 338.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).