2-bromo-4-(3,5-dimethoxyanilino)benzonitrile

C15H13BrN2O2 — CID 107275779

IUPAC2-bromo-4-(3,5-dimethoxyanilino)benzonitrile
SMILESCOc1cc(Nc2ccc(C#N)c(Br)c2)cc(OC)c1
InChIInChI=1S/C15H13BrN2O2/c1-19-13-5-12(6-14(8-13)20-2)18-11-4-3-10(9-17)15(16)7-11/h3-8,18H,1-2H3
InChIKeySNMPXSZSPYZSGN-UHFFFAOYSA-N
MW333.19 g/mol
LogP4.08
Rot. Bonds4

About 2-bromo-4-(3,5-dimethoxyanilino)benzonitrile

2-bromo-4-(3,5-dimethoxyanilino)benzonitrile (PubChem CID 107275779) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 2-bromo-4-(3,5-dimethoxyanilino)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(3,5-dimethoxyanilino)benzonitrile
PubChem CID107275779
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name2-bromo-4-(3,5-dimethoxyanilino)benzonitrile
SMILESCOc1cc(Nc2ccc(C#N)c(Br)c2)cc(OC)c1
InChIInChI=1S/C15H13BrN2O2/c1-19-13-5-12(6-14(8-13)20-2)18-11-4-3-10(9-17)15(16)7-11/h3-8,18H,1-2H3
InChIKeySNMPXSZSPYZSGN-UHFFFAOYSA-N
XLogP4.08
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile
CID 82867818
2-bromo-4-(3-ethoxyanilino)benzonitrile
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2-bromo-4-(4-ethylanilino)benzonitrile
CID 107275838
5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile
CID 82858669
4-[3-(2-aminoethoxy)anilino]-2-bromobenzonitrile
CID 107280658
2-bromo-4-(2-methoxyethylamino)benzonitrile
CID 107275717
4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile
CID 11087246
4-(3-bromo-4-cyanoanilino)benzoic acid
CID 107275336
5-(3,5-dimethoxyanilino)pyridine-2-carbonitrile
CID 115487418
5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile
CID 80739754
4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile
CID 81282666
2-bromo-4-(2-bromoanilino)benzonitrile
CID 107275827

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,5-dimethoxyanilino)benzonitrile?
The IUPAC name of 2-bromo-4-(3,5-dimethoxyanilino)benzonitrile (CID 107275779) is 2-bromo-4-(3,5-dimethoxyanilino)benzonitrile.
What is the SMILES notation for 2-bromo-4-(3,5-dimethoxyanilino)benzonitrile?
The canonical SMILES for 2-bromo-4-(3,5-dimethoxyanilino)benzonitrile is COc1cc(Nc2ccc(C#N)c(Br)c2)cc(OC)c1.
What is the InChIKey of 2-bromo-4-(3,5-dimethoxyanilino)benzonitrile?
The InChIKey is SNMPXSZSPYZSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-19-13-5-12(6-14(8-13)20-2)18-11-4-3-10(9-17)15(16)7-11/h3-8,18H,1-2H3.
What are the key properties of 2-bromo-4-(3,5-dimethoxyanilino)benzonitrile?
2-bromo-4-(3,5-dimethoxyanilino)benzonitrile has a molecular weight of 333.19 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,5-dimethoxyanilino)benzonitrile is sourced from PubChem (CID 107275779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).