5-chloro-2-(3-cyanoanilino)benzonitrile

C14H8ClN3 — CID 55078376

IUPAC5-chloro-2-(3-cyanoanilino)benzonitrile
SMILESN#Cc1cccc(Nc2ccc(Cl)cc2C#N)c1
InChIInChI=1S/C14H8ClN3/c15-12-4-5-14(11(7-12)9-17)18-13-3-1-2-10(6-13)8-16/h1-7,18H
InChIKeyXZLDLBJFTLXNTI-UHFFFAOYSA-N
MW253.69 g/mol
LogP3.83
Rot. Bonds2

About 5-chloro-2-(3-cyanoanilino)benzonitrile

5-chloro-2-(3-cyanoanilino)benzonitrile (PubChem CID 55078376) has the molecular formula C14H8ClN3 and a molecular weight of 253.69 g/mol. Its IUPAC name is 5-chloro-2-(3-cyanoanilino)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(3-cyanoanilino)benzonitrile
PubChem CID55078376
Molecular FormulaC14H8ClN3
Molecular Weight253.69 g/mol
Exact Mass253.04
IUPAC Name5-chloro-2-(3-cyanoanilino)benzonitrile
SMILESN#Cc1cccc(Nc2ccc(Cl)cc2C#N)c1
InChIInChI=1S/C14H8ClN3/c15-12-4-5-14(11(7-12)9-17)18-13-3-1-2-10(6-13)8-16/h1-7,18H
InChIKeyXZLDLBJFTLXNTI-UHFFFAOYSA-N
XLogP3.83
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-chloro-4-(3-chloroanilino)benzonitrile
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5-chloro-2-(4-iodoanilino)benzonitrile
CID 63510924
5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile
CID 107574674
4-chloro-2-(4-chloro-2-cyanoanilino)benzonitrile
CID 64916790
5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile
CID 63512248
5-chloro-2-(4-propan-2-ylanilino)benzonitrile
CID 63510225
5-chloro-2-(3-chloro-2-methylanilino)benzonitrile
CID 63516498
5-chloro-2-(3-chloro-5-fluoroanilino)benzonitrile
CID 107366251
1-(3-cyanophenyl)-3-(2,4-dichlorophenyl)urea
CID 4251822
3-(3-chloro-2-nitroanilino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-cyanoanilino)benzonitrile?
The IUPAC name of 5-chloro-2-(3-cyanoanilino)benzonitrile (CID 55078376) is 5-chloro-2-(3-cyanoanilino)benzonitrile.
What is the SMILES notation for 5-chloro-2-(3-cyanoanilino)benzonitrile?
The canonical SMILES for 5-chloro-2-(3-cyanoanilino)benzonitrile is N#Cc1cccc(Nc2ccc(Cl)cc2C#N)c1.
What is the InChIKey of 5-chloro-2-(3-cyanoanilino)benzonitrile?
The InChIKey is XZLDLBJFTLXNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3/c15-12-4-5-14(11(7-12)9-17)18-13-3-1-2-10(6-13)8-16/h1-7,18H.
What are the key properties of 5-chloro-2-(3-cyanoanilino)benzonitrile?
5-chloro-2-(3-cyanoanilino)benzonitrile has a molecular weight of 253.69 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-cyanoanilino)benzonitrile is sourced from PubChem (CID 55078376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).