2-(4-bromoanilino)-2-(2-chloro-6-methoxyphenyl)acetonitrile

C15H12BrClN2O — CID 104816447

IUPAC2-(4-bromoanilino)-2-(2-chloro-6-methoxyphenyl)acetonitrile
SMILESCOc1cccc(Cl)c1C(C#N)Nc1ccc(Br)cc1
InChIInChI=1S/C15H12BrClN2O/c1-20-14-4-2-3-12(17)15(14)13(9-18)19-11-7-5-10(16)6-8-11/h2-8,13,19H,1H3
InChIKeyKSGIJFKDFFCRPV-UHFFFAOYSA-N
MW351.63 g/mol
LogP4.79
Rot. Bonds4

About 2-(4-bromoanilino)-2-(2-chloro-6-methoxyphenyl)acetonitrile

2-(4-bromoanilino)-2-(2-chloro-6-methoxyphenyl)acetonitrile (PubChem CID 104816447) has the molecular formula C15H12BrClN2O and a molecular weight of 351.63 g/mol. Its IUPAC name is 2-(4-bromoanilino)-2-(2-chloro-6-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromoanilino)-2-(2-chloro-6-methoxyphenyl)acetonitrile
PubChem CID104816447
Molecular FormulaC15H12BrClN2O
Molecular Weight351.63 g/mol
Exact Mass349.98
IUPAC Name2-(4-bromoanilino)-2-(2-chloro-6-methoxyphenyl)acetonitrile
SMILESCOc1cccc(Cl)c1C(C#N)Nc1ccc(Br)cc1
InChIInChI=1S/C15H12BrClN2O/c1-20-14-4-2-3-12(17)15(14)13(9-18)19-11-7-5-10(16)6-8-11/h2-8,13,19H,1H3
InChIKeyKSGIJFKDFFCRPV-UHFFFAOYSA-N
XLogP4.79
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-6-methoxyphenyl)-2-(2-methylanilino)acetonitrile
CID 104816454
2-(4-bromoanilino)-2-(5-bromo-2-methoxyphenyl)acetonitrile
CID 60988043
2-(2-chloro-6-methoxyphenyl)-2-(cyclopropylamino)acetonitrile
CID 104816442
2-(2-chloro-6-methoxyphenyl)-2-methoxyacetonitrile
CID 104819014
2-(2-chloro-6-methoxyphenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 104816461
2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile
CID 104819040
2-[(4-bromoanilino)-cyanomethyl]benzonitrile
CID 107936305
2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 65026574
2-(2-chloro-6-methoxyphenyl)-2-(4-fluoroanilino)ethanol
CID 104817673
2-(4-bromoanilino)-2-(4-fluorophenyl)acetonitrile
CID 54886157
2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile
CID 60990260
2-(2-chloro-6-methoxyphenyl)-2-(4-fluoroanilino)acetic acid
CID 104816536

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-2-(2-chloro-6-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(4-bromoanilino)-2-(2-chloro-6-methoxyphenyl)acetonitrile (CID 104816447) is 2-(4-bromoanilino)-2-(2-chloro-6-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-bromoanilino)-2-(2-chloro-6-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-bromoanilino)-2-(2-chloro-6-methoxyphenyl)acetonitrile is COc1cccc(Cl)c1C(C#N)Nc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromoanilino)-2-(2-chloro-6-methoxyphenyl)acetonitrile?
The InChIKey is KSGIJFKDFFCRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O/c1-20-14-4-2-3-12(17)15(14)13(9-18)19-11-7-5-10(16)6-8-11/h2-8,13,19H,1H3.
What are the key properties of 2-(4-bromoanilino)-2-(2-chloro-6-methoxyphenyl)acetonitrile?
2-(4-bromoanilino)-2-(2-chloro-6-methoxyphenyl)acetonitrile has a molecular weight of 351.63 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-2-(2-chloro-6-methoxyphenyl)acetonitrile is sourced from PubChem (CID 104816447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).