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

C9H12IN3O2 — CID 66093085

IUPAC2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine
SMILESCC(CN)Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C9H12IN3O2/c1-6(5-11)12-9-3-2-7(13(14)15)4-8(9)10/h2-4,6,12H,5,11H2,1H3
InChIKeyXWMVJPWZVJFPSB-UHFFFAOYSA-N
MW321.12 g/mol
LogP1.96
Rot. Bonds4

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

2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine (PubChem CID 66093085) has the molecular formula C9H12IN3O2 and a molecular weight of 321.12 g/mol. Its IUPAC name is 2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine
PubChem CID66093085
Molecular FormulaC9H12IN3O2
Molecular Weight321.12 g/mol
Exact Mass321.00
IUPAC Name2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine
SMILESCC(CN)Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C9H12IN3O2/c1-6(5-11)12-9-3-2-7(13(14)15)4-8(9)10/h2-4,6,12H,5,11H2,1H3
InChIKeyXWMVJPWZVJFPSB-UHFFFAOYSA-N
XLogP1.96
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-N-(2-iodo-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

Related Compounds

2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline
CID 66093267
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine
CID 66093296
2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
CID 63731096
2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline
CID 66094726
2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine
CID 80704672
2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 66092862
2-(2-iodo-4-nitroanilino)propane-1,3-diol
CID 66093079
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
2-(2-iodo-4-nitroanilino)-N,N-dimethylpropanamide
CID 66095124
3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106158863
N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline
CID 66093276

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine?
The IUPAC name of 2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine (CID 66093085) is 2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine?
The canonical SMILES for 2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine is CC(CN)Nc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine?
The InChIKey is XWMVJPWZVJFPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O2/c1-6(5-11)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 2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine?
2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine has a molecular weight of 321.12 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine is sourced from PubChem (CID 66093085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).