2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile

C14H10BrClN2 — CID 107635100

IUPAC2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile
SMILESCc1c(Br)cccc1Nc1cccc(Cl)c1C#N
InChIInChI=1S/C14H10BrClN2/c1-9-11(15)4-2-6-13(9)18-14-7-3-5-12(16)10(14)8-17/h2-7,18H,1H3
InChIKeyDWDZTUCIZLVVAU-UHFFFAOYSA-N
MW321.61 g/mol
LogP5.03
Rot. Bonds2

About 2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile

2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile (PubChem CID 107635100) has the molecular formula C14H10BrClN2 and a molecular weight of 321.61 g/mol. Its IUPAC name is 2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile
PubChem CID107635100
Molecular FormulaC14H10BrClN2
Molecular Weight321.61 g/mol
Exact Mass319.97
IUPAC Name2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile
SMILESCc1c(Br)cccc1Nc1cccc(Cl)c1C#N
InChIInChI=1S/C14H10BrClN2/c1-9-11(15)4-2-6-13(9)18-14-7-3-5-12(16)10(14)8-17/h2-7,18H,1H3
InChIKeyDWDZTUCIZLVVAU-UHFFFAOYSA-N
XLogP5.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-5-chloro-4-methylanilino)-6-chlorobenzonitrile
CID 104723788
2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414163
4-(3-bromo-2-methylanilino)-2,6-dimethylpyridine-3-carbonitrile
CID 107635030
2-chloro-6-(2,6-dichloroanilino)benzonitrile
CID 65468244
2-chloro-6-(4-iodoanilino)benzonitrile
CID 55195945
2-bromo-6-(2-bromoanilino)benzonitrile
CID 114880504
2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile
CID 114262114
2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile
CID 104778816
4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile
CID 107934305
2-(2-bromo-3-chloroanilino)-6-fluorobenzonitrile
CID 103479550
2-(2-bromo-5-chloro-4-methylanilino)-6-fluorobenzonitrile
CID 104723792
4-(3-chloro-2-methylanilino)benzonitrile
CID 29031552

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile?
The IUPAC name of 2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile (CID 107635100) is 2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile.
What is the SMILES notation for 2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile?
The canonical SMILES for 2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile is Cc1c(Br)cccc1Nc1cccc(Cl)c1C#N.
What is the InChIKey of 2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile?
The InChIKey is DWDZTUCIZLVVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2/c1-9-11(15)4-2-6-13(9)18-14-7-3-5-12(16)10(14)8-17/h2-7,18H,1H3.
What are the key properties of 2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile?
2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile has a molecular weight of 321.61 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile is sourced from PubChem (CID 107635100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).