1-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine

C9H12ClN3O2 — CID 2860243

IUPAC1-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
SMILESCC(N)CNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H12ClN3O2/c1-6(11)5-12-9-3-2-7(13(14)15)4-8(9)10/h2-4,6,12H,5,11H2,1H3
InChIKeyDZOFIAHFEDPVKP-UHFFFAOYSA-N
MW229.67 g/mol
LogP2.01
Rot. Bonds4

About 1-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine

1-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine (PubChem CID 2860243) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 1-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
PubChem CID2860243
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name1-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
SMILESCC(N)CNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H12ClN3O2/c1-6(11)5-12-9-3-2-7(13(14)15)4-8(9)10/h2-4,6,12H,5,11H2,1H3
InChIKeyDZOFIAHFEDPVKP-UHFFFAOYSA-N
XLogP2.01
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 52.01
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'}

Analyze 1-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine?
The IUPAC name of 1-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine (CID 2860243) is 1-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine.
What is the SMILES notation for 1-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine?
The canonical SMILES for 1-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine is CC(N)CNc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine?
The InChIKey is DZOFIAHFEDPVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c1-6(11)5-12-9-3-2-7(13(14)15)4-8(9)10/h2-4,6,12H,5,11H2,1H3.
What are the key properties of 1-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine?
1-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine has a molecular weight of 229.67 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine is sourced from PubChem (CID 2860243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).