3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile

C12H14ClN3O2 — CID 114057853

IUPAC3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc([N+](=O)[O-])c(CCl)c1
InChIInChI=1S/C12H14ClN3O2/c1-2-15(7-3-6-14)11-4-5-12(16(17)18)10(8-11)9-13/h4-5,8H,2-3,7,9H2,1H3
InChIKeyDLFWDUJOUBEQEV-UHFFFAOYSA-N
MW267.72 g/mol
LogP3.07
Rot. Bonds6

About 3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile

3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile (PubChem CID 114057853) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile.

Molecular Properties

Compound Name3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile
PubChem CID114057853
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc([N+](=O)[O-])c(CCl)c1
InChIInChI=1S/C12H14ClN3O2/c1-2-15(7-3-6-14)11-4-5-12(16(17)18)10(8-11)9-13/h4-5,8H,2-3,7,9H2,1H3
InChIKeyDLFWDUJOUBEQEV-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile
CID 114057855
3-[ethyl-(6-methyl-5-nitro-2-pyridinyl)amino]propanenitrile
CID 80711760
2-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 62944335
3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
CID 54942473
4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile
CID 71327840
3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
CID 115499893
3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline
CID 114057815
3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile
CID 116736702
3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile
CID 114048051
3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile
CID 113355886
N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 114900637
3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile
CID 102003294

Frequently Asked Questions

What is the IUPAC name of 3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile?
The IUPAC name of 3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile (CID 114057853) is 3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile.
What is the SMILES notation for 3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile?
The canonical SMILES for 3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile is CCN(CCC#N)c1ccc([N+](=O)[O-])c(CCl)c1.
What is the InChIKey of 3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile?
The InChIKey is DLFWDUJOUBEQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-2-15(7-3-6-14)11-4-5-12(16(17)18)10(8-11)9-13/h4-5,8H,2-3,7,9H2,1H3.
What are the key properties of 3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile?
3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile has a molecular weight of 267.72 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile is sourced from PubChem (CID 114057853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).