3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile

C16H11ClN2O2 — CID 76919275

IUPAC3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile
SMILESCc1cc([N+](=O)[O-])ccc1C(Cl)=C(C#N)c1ccccc1
InChIInChI=1S/C16H11ClN2O2/c1-11-9-13(19(20)21)7-8-14(11)16(17)15(10-18)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyWJWRKEWVAAUMOE-UHFFFAOYSA-N
MW298.73 g/mol
LogP4.53
Rot. Bonds3

About 3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile

3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile (PubChem CID 76919275) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile
PubChem CID76919275
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile
SMILESCc1cc([N+](=O)[O-])ccc1C(Cl)=C(C#N)c1ccccc1
InChIInChI=1S/C16H11ClN2O2/c1-11-9-13(19(20)21)7-8-14(11)16(17)15(10-18)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyWJWRKEWVAAUMOE-UHFFFAOYSA-N
XLogP4.53
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile
CID 76922556
(Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 80524944
(Z)-3-chloro-2,3-diphenylprop-2-enenitrile
CID 21395317
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
3-(methylamino)-2-(2-methyl-4-nitrophenyl)prop-2-enenitrile
CID 141199932
3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile
CID 79217106
(Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile
CID 81323269
(Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile
CID 2393525
3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile
CID 76922610
[4-(2-methyl-4-nitroanilino)phenyl]-phenylmethanone
CID 18358129
2-cyano-4-nitrobenzoic acid
CID 14468708

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of 3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile (CID 76919275) is 3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for 3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile is Cc1cc([N+](=O)[O-])ccc1C(Cl)=C(C#N)c1ccccc1.
What is the InChIKey of 3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile?
The InChIKey is WJWRKEWVAAUMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c1-11-9-13(19(20)21)7-8-14(11)16(17)15(10-18)12-5-3-2-4-6-12/h2-9H,1H3.
What are the key properties of 3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile?
3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile has a molecular weight of 298.73 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 76919275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).