4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile

C15H13ClN2O — CID 63093755

IUPAC4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile
SMILESCOc1ccc(N(C)c2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C15H13ClN2O/c1-18(13-5-7-14(19-2)8-6-13)15-9-12(16)4-3-11(15)10-17/h3-9H,1-2H3
InChIKeyGKTKLNFQADACCC-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.99
Rot. Bonds3

About 4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile

4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile (PubChem CID 63093755) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile
PubChem CID63093755
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile
SMILESCOc1ccc(N(C)c2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C15H13ClN2O/c1-18(13-5-7-14(19-2)8-6-13)15-9-12(16)4-3-11(15)10-17/h3-9H,1-2H3
InChIKeyGKTKLNFQADACCC-UHFFFAOYSA-N
XLogP3.99
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile?
The IUPAC name of 4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile (CID 63093755) is 4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile?
The canonical SMILES for 4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile is COc1ccc(N(C)c2cc(Cl)ccc2C#N)cc1.
What is the InChIKey of 4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile?
The InChIKey is GKTKLNFQADACCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-18(13-5-7-14(19-2)8-6-13)15-9-12(16)4-3-11(15)10-17/h3-9H,1-2H3.
What are the key properties of 4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile?
4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile has a molecular weight of 272.74 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile is sourced from PubChem (CID 63093755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).