4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile

C14H10BrClN2O — CID 82867818

IUPAC4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile
SMILESCOc1cc(Br)cc(Nc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C14H10BrClN2O/c1-19-13-5-10(15)4-12(6-13)18-11-3-2-9(8-17)14(16)7-11/h2-7,18H,1H3
InChIKeyNTTRKCYSGJIOLB-UHFFFAOYSA-N
MW337.60 g/mol
LogP4.73
Rot. Bonds3

About 4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile

4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile (PubChem CID 82867818) has the molecular formula C14H10BrClN2O and a molecular weight of 337.60 g/mol. Its IUPAC name is 4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile
PubChem CID82867818
Molecular FormulaC14H10BrClN2O
Molecular Weight337.60 g/mol
Exact Mass335.97
IUPAC Name4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile
SMILESCOc1cc(Br)cc(Nc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C14H10BrClN2O/c1-19-13-5-10(15)4-12(6-13)18-11-3-2-9(8-17)14(16)7-11/h2-7,18H,1H3
InChIKeyNTTRKCYSGJIOLB-UHFFFAOYSA-N
XLogP4.73
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile
CID 107583655
5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile
CID 82858669
2-bromo-4-(3,5-dimethoxyanilino)benzonitrile
CID 107275779
4-(4-bromo-2-chloroanilino)-2-chlorobenzonitrile
CID 63510934
2-(3-chloro-4-methoxyanilino)-4-methoxybenzonitrile
CID 81299476
2-(3-bromo-5-methoxyanilino)-6-methylpyridine-4-carbonitrile
CID 114766532
2-chloro-4-[(7-methoxyquinazolin-4-yl)amino]benzonitrile
CID 175390232
4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile
CID 102664943
5-N-(3-bromo-5-methoxyphenyl)pyridine-2,5-diamine
CID 82857949
4-(2-bromo-5-chloroanilino)-2-chlorobenzonitrile
CID 81271577
4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile
CID 107790842
4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 112831630

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile?
The IUPAC name of 4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile (CID 82867818) is 4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile.
What is the SMILES notation for 4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile?
The canonical SMILES for 4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile is COc1cc(Br)cc(Nc2ccc(C#N)c(Cl)c2)c1.
What is the InChIKey of 4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile?
The InChIKey is NTTRKCYSGJIOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2O/c1-19-13-5-10(15)4-12(6-13)18-11-3-2-9(8-17)14(16)7-11/h2-7,18H,1H3.
What are the key properties of 4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile?
4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile has a molecular weight of 337.60 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile is sourced from PubChem (CID 82867818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).