5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid

C13H17N3O4 — CID 61404474

IUPAC5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(NCCCNC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c17-13(18)11-8-10(4-5-12(11)16(19)20)15-7-1-6-14-9-2-3-9/h4-5,8-9,14-15H,1-3,6-7H2,(H,17,18)
InChIKeyAHRWYDCNAKSKNY-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.85
Rot. Bonds8

About 5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid

5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid (PubChem CID 61404474) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid
PubChem CID61404474
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(NCCCNC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c17-13(18)11-8-10(4-5-12(11)16(19)20)15-7-1-6-14-9-2-3-9/h4-5,8-9,14-15H,1-3,6-7H2,(H,17,18)
InChIKeyAHRWYDCNAKSKNY-UHFFFAOYSA-N
XLogP1.85
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(2-cyclopentylethylamino)-2-nitrobenzoic acid
CID 60731970
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
5-(hex-5-ynylamino)-2-nitrobenzoic acid
CID 106213749
5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid
CID 63244434
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide
CID 43596318
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N-cyclopropyl-5-(methylamino)-2-nitrobenzamide
CID 62172017
6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile
CID 103472204
N-cyclopropyl-N'-(5-fluoro-2-nitrophenyl)ethane-1,2-diamine
CID 62665396
5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
CID 45444592
5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid
CID 80685846

Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid?
The IUPAC name of 5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid (CID 61404474) is 5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid?
The canonical SMILES for 5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid is O=C(O)c1cc(NCCCNC2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid?
The InChIKey is AHRWYDCNAKSKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-13(18)11-8-10(4-5-12(11)16(19)20)15-7-1-6-14-9-2-3-9/h4-5,8-9,14-15H,1-3,6-7H2,(H,17,18).
What are the key properties of 5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid?
5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid has a molecular weight of 279.30 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid is sourced from PubChem (CID 61404474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).