3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid

C14H17ClN2O4 — CID 107190519

IUPAC3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid
SMILESCC1(Nc2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)CCCCC1
InChIInChI=1S/C14H17ClN2O4/c1-14(5-3-2-4-6-14)16-12-10(13(18)19)7-9(17(20)21)8-11(12)15/h7-8,16H,2-6H2,1H3,(H,18,19)
InChIKeyWSVIECUKQBSGJM-UHFFFAOYSA-N
MW312.75 g/mol
LogP4.08
Rot. Bonds4

About 3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid

3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid (PubChem CID 107190519) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid
PubChem CID107190519
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid
SMILESCC1(Nc2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)CCCCC1
InChIInChI=1S/C14H17ClN2O4/c1-14(5-3-2-4-6-14)16-12-10(13(18)19)7-9(17(20)21)8-11(12)15/h7-8,16H,2-6H2,1H3,(H,18,19)
InChIKeyWSVIECUKQBSGJM-UHFFFAOYSA-N
XLogP4.08
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 54.08
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

3-chloro-2-(3-methylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107190010
3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid
CID 107191107
3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid
CID 107191376
3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid
CID 107189886
3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 107190064
3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid
CID 107190460
2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758
3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
CID 107190606
3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid
CID 107191220
3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
CID 107190891
3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 107191304
3-chloro-5-nitro-2-(oxan-3-ylamino)benzoic acid
CID 107190717

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid (CID 107190519) is 3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid is CC1(Nc2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)CCCCC1.
What is the InChIKey of 3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid?
The InChIKey is WSVIECUKQBSGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-14(5-3-2-4-6-14)16-12-10(13(18)19)7-9(17(20)21)8-11(12)15/h7-8,16H,2-6H2,1H3,(H,18,19).
What are the key properties of 3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid?
3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid has a molecular weight of 312.75 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 107190519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).