4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide

C13H17N3O4 — CID 103703671

IUPAC4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
SMILESNC(=O)c1ccc(NC2CCCC2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c14-13(18)8-4-5-11(12(6-8)16(19)20)15-10-3-1-2-9(10)7-17/h4-6,9-10,15,17H,1-3,7H2,(H2,14,18)
InChIKeyPCYQYFHVDDTZKR-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.27
Rot. Bonds5

About 4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide

4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide (PubChem CID 103703671) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
PubChem CID103703671
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
SMILESNC(=O)c1ccc(NC2CCCC2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c14-13(18)8-4-5-11(12(6-8)16(19)20)15-10-3-1-2-9(10)7-17/h4-6,9-10,15,17H,1-3,7H2,(H2,14,18)
InChIKeyPCYQYFHVDDTZKR-UHFFFAOYSA-N
XLogP1.27
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.27
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-(4-methyl-2-nitroanilino)cyclohexyl]methanol
CID 103846647
2-[2-(4-methyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496300
4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzamide
CID 103863930
cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide
CID 95975448
[2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol
CID 106361972
4-[(3-aminocyclobutyl)amino]-3-nitrobenzamide
CID 43599311
2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide
CID 133365757
2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496144
3-nitro-4-(oxan-3-ylamino)benzamide
CID 55189150
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide
CID 43400441
N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride
CID 119610250
[2-(2-bromo-4-nitroanilino)cyclohexyl]methanol
CID 106362304

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide?
The IUPAC name of 4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide (CID 103703671) is 4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide?
The canonical SMILES for 4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide is NC(=O)c1ccc(NC2CCCC2CO)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide?
The InChIKey is PCYQYFHVDDTZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-13(18)8-4-5-11(12(6-8)16(19)20)15-10-3-1-2-9(10)7-17/h4-6,9-10,15,17H,1-3,7H2,(H2,14,18).
What are the key properties of 4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide?
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide has a molecular weight of 279.30 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide is sourced from PubChem (CID 103703671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).