2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile

C15H13BrN2O2 — CID 61006456

IUPAC2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)Nc2ccccc2Br)cc1O
InChIInChI=1S/C15H13BrN2O2/c1-20-15-7-6-10(8-14(15)19)13(9-17)18-12-5-3-2-4-11(12)16/h2-8,13,18-19H,1H3
InChIKeyZPFGAEITFKVEEY-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.84
Rot. Bonds4

About 2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile

2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile (PubChem CID 61006456) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile
PubChem CID61006456
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)Nc2ccccc2Br)cc1O
InChIInChI=1S/C15H13BrN2O2/c1-20-15-7-6-10(8-14(15)19)13(9-17)18-12-5-3-2-4-11(12)16/h2-8,13,18-19H,1H3
InChIKeyZPFGAEITFKVEEY-UHFFFAOYSA-N
XLogP3.84
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile
CID 61005779
2-(3-fluoro-4-hydroxyphenyl)-2-(2-methoxyanilino)acetonitrile
CID 107686157
2-(2-bromoanilino)-2-(4-bromo-3-fluorophenyl)acetonitrile
CID 81436975
2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 61210570
2-(2-bromoanilino)-2-(3-fluorophenyl)acetonitrile
CID 54887451
3-[(2-bromoanilino)-cyanomethyl]benzonitrile
CID 54886944
(2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile
CID 936869
2-(2-bromoanilino)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 113457122
2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile
CID 62496139
2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile
CID 61037824
2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile
CID 60990260
2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile
CID 171870100

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile (CID 61006456) is 2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile is COc1ccc(C(C#N)Nc2ccccc2Br)cc1O.
What is the InChIKey of 2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile?
The InChIKey is ZPFGAEITFKVEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-20-15-7-6-10(8-14(15)19)13(9-17)18-12-5-3-2-4-11(12)16/h2-8,13,18-19H,1H3.
What are the key properties of 2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile?
2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile has a molecular weight of 333.19 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 61006456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).