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

C13H16N2O5 — CID 106361797

IUPAC2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1NC1CCCC1CO
InChIInChI=1S/C13H16N2O5/c16-7-8-2-1-3-11(8)14-12-6-9(15(19)20)4-5-10(12)13(17)18/h4-6,8,11,14,16H,1-3,7H2,(H,17,18)
InChIKeyIWEJXHDRXRJHEK-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.87
Rot. Bonds5

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

2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid (PubChem CID 106361797) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid
PubChem CID106361797
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1NC1CCCC1CO
InChIInChI=1S/C13H16N2O5/c16-7-8-2-1-3-11(8)14-12-6-9(15(19)20)4-5-10(12)13(17)18/h4-6,8,11,14,16H,1-3,7H2,(H,17,18)
InChIKeyIWEJXHDRXRJHEK-UHFFFAOYSA-N
XLogP1.87
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.87
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-methylbenzoic acid
CID 106361825
[2-(2-bromo-4-nitroanilino)cyclohexyl]methanol
CID 106362304
4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid
CID 106361835
[2-(3-nitroanilino)cyclopentyl]methanol
CID 103703697
4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 80716181
N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzamide
CID 103751423
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
CID 103703671
2-(cyclopentanecarbonylamino)-4-nitrobenzoic acid
CID 63110863
N-(2-ethylcyclopentyl)-2-methyl-5-nitroaniline
CID 113483374
4-nitro-2-(thiolan-3-ylamino)benzoic acid
CID 103063356
2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid
CID 29036587
5-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]benzoic acid
CID 114178785

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid?
The IUPAC name of 2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid (CID 106361797) is 2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid?
The canonical SMILES for 2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1NC1CCCC1CO.
What is the InChIKey of 2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid?
The InChIKey is IWEJXHDRXRJHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-7-8-2-1-3-11(8)14-12-6-9(15(19)20)4-5-10(12)13(17)18/h4-6,8,11,14,16H,1-3,7H2,(H,17,18).
What are the key properties of 2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid?
2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid is sourced from PubChem (CID 106361797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).