3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile

C12H14ClN3O2 — CID 62645697

IUPAC3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H14ClN3O2/c1-2-10(5-6-14)15-8-9-7-11(16(17)18)3-4-12(9)13/h3-4,7,10,15H,2,5,8H2,1H3
InChIKeyVNZCNSFKVGFFET-UHFFFAOYSA-N
MW267.72 g/mol
LogP3.03
Rot. Bonds6

About 3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile

3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile (PubChem CID 62645697) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile
PubChem CID62645697
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H14ClN3O2/c1-2-10(5-6-14)15-8-9-7-11(16(17)18)3-4-12(9)13/h3-4,7,10,15H,2,5,8H2,1H3
InChIKeyVNZCNSFKVGFFET-UHFFFAOYSA-N
XLogP3.03
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 53.03
H-Bond Donors ≤ 51
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

3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile
CID 104695344
2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
CID 43499430
N-[(2-methoxy-5-nitrophenyl)methyl]pentan-3-amine
CID 43082638
3-[(2,4-dichlorophenyl)methylamino]pentanenitrile
CID 62646740
N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine
CID 115691062
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
1-(2-chloro-5-nitrophenyl)-N-ethoxymethanamine
CID 78993353
3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile
CID 55101458
N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43462312
(1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384193
1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82708990
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile
CID 55101793

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile?
The IUPAC name of 3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile (CID 62645697) is 3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile is CCC(CC#N)NCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile?
The InChIKey is VNZCNSFKVGFFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-2-10(5-6-14)15-8-9-7-11(16(17)18)3-4-12(9)13/h3-4,7,10,15H,2,5,8H2,1H3.
What are the key properties of 3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile?
3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile has a molecular weight of 267.72 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile is sourced from PubChem (CID 62645697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).