4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid

C14H18N2O5 — CID 106361835

IUPAC4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid
SMILESO=C(O)c1ccc(NC2CCCCC2CO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c17-8-9-3-1-2-4-12(9)15-10-5-6-11(14(18)19)13(7-10)16(20)21/h5-7,9,12,15,17H,1-4,8H2,(H,18,19)
InChIKeyXHJPAYVNOHHOBH-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.26
Rot. Bonds5

About 4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid

4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid (PubChem CID 106361835) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid
PubChem CID106361835
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid
SMILESO=C(O)c1ccc(NC2CCCCC2CO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c17-8-9-3-1-2-4-12(9)15-10-5-6-11(14(18)19)13(7-10)16(20)21/h5-7,9,12,15,17H,1-4,8H2,(H,18,19)
InChIKeyXHJPAYVNOHHOBH-UHFFFAOYSA-N
XLogP2.26
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.26
H-Bond Donors ≤ 53
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

2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid
CID 106361797
[2-(3-nitroanilino)cyclopentyl]methanol
CID 103703697
[2-(4-methyl-2-nitroanilino)cyclohexyl]methanol
CID 103846647
4-[(2-ethylcyclohexyl)amino]-2-methylbenzoic acid
CID 81281868
[2-(3-amino-5-nitroanilino)cyclohexyl]methanol
CID 106368183
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
CID 103703671
4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid
CID 114547008
5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid
CID 114108244
2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-methylbenzoic acid
CID 106361825
5-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]benzoic acid
CID 114178785
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid
CID 113419665
3-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazine-4-carboxylic acid
CID 114179237

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid?
The IUPAC name of 4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid (CID 106361835) is 4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid?
The canonical SMILES for 4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid is O=C(O)c1ccc(NC2CCCCC2CO)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid?
The InChIKey is XHJPAYVNOHHOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c17-8-9-3-1-2-4-12(9)15-10-5-6-11(14(18)19)13(7-10)16(20)21/h5-7,9,12,15,17H,1-4,8H2,(H,18,19).
What are the key properties of 4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid?
4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid is sourced from PubChem (CID 106361835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).