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

C9H12ClN3O2 — CID 63731096

IUPAC2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
SMILESCC(CN)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H12ClN3O2/c1-6(5-11)12-9-3-2-7(13(14)15)4-8(9)10/h2-4,6,12H,5,11H2,1H3
InChIKeyXSJBDONDVZYQGI-UHFFFAOYSA-N
MW229.67 g/mol
LogP2.01
Rot. Bonds4

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

2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine (PubChem CID 63731096) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
PubChem CID63731096
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
SMILESCC(CN)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H12ClN3O2/c1-6(5-11)12-9-3-2-7(13(14)15)4-8(9)10/h2-4,6,12H,5,11H2,1H3
InChIKeyXSJBDONDVZYQGI-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'}

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Related Compounds

2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
3-(2-chloro-4-nitroanilino)butanamide
CID 115647560
2-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 43078501
2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine
CID 66093085
2-chloro-N-(3-ethylpentan-2-yl)-4-nitroaniline
CID 63837104
4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43078532
2-N-(2,4-dichlorophenyl)propane-1,2-diamine
CID 103387065
(2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide
CID 102502036
(2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol
CID 7104383
2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid
CID 55133626
2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
CID 43686191
1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 20980486

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine?
The IUPAC name of 2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine (CID 63731096) is 2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine?
The canonical SMILES for 2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine is CC(CN)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine?
The InChIKey is XSJBDONDVZYQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/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-chloro-4-nitrophenyl)propane-1,2-diamine?
2-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 2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine is sourced from PubChem (CID 63731096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).