3-nitro-4-(propylamino)benzoic acid

C10H12N2O4 — CID 11715556

IUPAC3-nitro-4-(propylamino)benzoic acid
SMILESCCCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c1-2-5-11-8-4-3-7(10(13)14)6-9(8)12(15)16/h3-4,6,11H,2,5H2,1H3,(H,13,14)
InChIKeyOVDGUTHABMXVMI-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.11
Rot. Bonds5

About 3-nitro-4-(propylamino)benzoic acid

3-nitro-4-(propylamino)benzoic acid (PubChem CID 11715556) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-nitro-4-(propylamino)benzoic acid.

Molecular Properties

Compound Name3-nitro-4-(propylamino)benzoic acid
PubChem CID11715556
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name3-nitro-4-(propylamino)benzoic acid
SMILESCCCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c1-2-5-11-8-4-3-7(10(13)14)6-9(8)12(15)16/h3-4,6,11H,2,5H2,1H3,(H,13,14)
InChIKeyOVDGUTHABMXVMI-UHFFFAOYSA-N
XLogP2.11
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.11
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 3-nitro-4-(propylamino)benzoic acid?
The IUPAC name of 3-nitro-4-(propylamino)benzoic acid (CID 11715556) is 3-nitro-4-(propylamino)benzoic acid.
What is the SMILES notation for 3-nitro-4-(propylamino)benzoic acid?
The canonical SMILES for 3-nitro-4-(propylamino)benzoic acid is CCCNc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(propylamino)benzoic acid?
The InChIKey is OVDGUTHABMXVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-2-5-11-8-4-3-7(10(13)14)6-9(8)12(15)16/h3-4,6,11H,2,5H2,1H3,(H,13,14).
What are the key properties of 3-nitro-4-(propylamino)benzoic acid?
3-nitro-4-(propylamino)benzoic acid has a molecular weight of 224.22 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(propylamino)benzoic acid is sourced from PubChem (CID 11715556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).