4-(cyclopropylamino)-3-nitrobenzoic acid

C10H10N2O4 — CID 4992776

IUPAC4-(cyclopropylamino)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N2O4/c13-10(14)6-1-4-8(11-7-2-3-7)9(5-6)12(15)16/h1,4-5,7,11H,2-3H2,(H,13,14)
InChIKeyIKTICLQCJRBVRS-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.87
Rot. Bonds4

About 4-(cyclopropylamino)-3-nitrobenzoic acid

4-(cyclopropylamino)-3-nitrobenzoic acid (PubChem CID 4992776) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 4-(cyclopropylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(cyclopropylamino)-3-nitrobenzoic acid
PubChem CID4992776
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name4-(cyclopropylamino)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N2O4/c13-10(14)6-1-4-8(11-7-2-3-7)9(5-6)12(15)16/h1,4-5,7,11H,2-3H2,(H,13,14)
InChIKeyIKTICLQCJRBVRS-UHFFFAOYSA-N
XLogP1.87
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-3-nitrobenzoic acid?
The IUPAC name of 4-(cyclopropylamino)-3-nitrobenzoic acid (CID 4992776) is 4-(cyclopropylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(cyclopropylamino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(cyclopropylamino)-3-nitrobenzoic acid is O=C(O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-3-nitrobenzoic acid?
The InChIKey is IKTICLQCJRBVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c13-10(14)6-1-4-8(11-7-2-3-7)9(5-6)12(15)16/h1,4-5,7,11H,2-3H2,(H,13,14).
What are the key properties of 4-(cyclopropylamino)-3-nitrobenzoic acid?
4-(cyclopropylamino)-3-nitrobenzoic acid has a molecular weight of 222.20 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 4992776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).