3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile

C12H14ClN3O2 — CID 55243812

IUPAC3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile
SMILESCCN(CCC#N)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O2/c1-2-15(8-4-7-14)9-10-11(13)5-3-6-12(10)16(17)18/h3,5-6H,2,4,8-9H2,1H3
InChIKeyOIKFMRYGSMFEMI-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.98
Rot. Bonds6

About 3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile

3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile (PubChem CID 55243812) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile
PubChem CID55243812
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile
SMILESCCN(CCC#N)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O2/c1-2-15(8-4-7-14)9-10-11(13)5-3-6-12(10)16(17)18/h3,5-6H,2,4,8-9H2,1H3
InChIKeyOIKFMRYGSMFEMI-UHFFFAOYSA-N
XLogP2.98
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.98
H-Bond Donors ≤ 50
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 3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile 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-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile
CID 63747342
3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
CID 54942473
3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile
CID 114381576
3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile
CID 54993014
N'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 113285782
3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile
CID 54992822
1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol
CID 55241491
4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid
CID 63747358
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 107348317
3-[(2,6-dichlorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile
CID 78823733
3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62035133

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile?
The IUPAC name of 3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile (CID 55243812) is 3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile.
What is the SMILES notation for 3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile?
The canonical SMILES for 3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile is CCN(CCC#N)Cc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile?
The InChIKey is OIKFMRYGSMFEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-2-15(8-4-7-14)9-10-11(13)5-3-6-12(10)16(17)18/h3,5-6H,2,4,8-9H2,1H3.
What are the key properties of 3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile?
3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile has a molecular weight of 267.72 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile is sourced from PubChem (CID 55243812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).