2-(4-bromo-5-chloro-2-methoxyphenyl)acetonitrile

C9H7BrClNO — CID 84806626

IUPAC2-(4-bromo-5-chloro-2-methoxyphenyl)acetonitrile
SMILESCOc1cc(Br)c(Cl)cc1CC#N
InChIInChI=1S/C9H7BrClNO/c1-13-9-5-7(10)8(11)4-6(9)2-3-12/h4-5H,2H2,1H3
InChIKeyXDYRGKBZYUYFAP-UHFFFAOYSA-N
MW260.52 g/mol
LogP3.18
Rot. Bonds2

About 2-(4-bromo-5-chloro-2-methoxyphenyl)acetonitrile

2-(4-bromo-5-chloro-2-methoxyphenyl)acetonitrile (PubChem CID 84806626) has the molecular formula C9H7BrClNO and a molecular weight of 260.52 g/mol. Its IUPAC name is 2-(4-bromo-5-chloro-2-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-5-chloro-2-methoxyphenyl)acetonitrile
PubChem CID84806626
Molecular FormulaC9H7BrClNO
Molecular Weight260.52 g/mol
Exact Mass258.94
IUPAC Name2-(4-bromo-5-chloro-2-methoxyphenyl)acetonitrile
SMILESCOc1cc(Br)c(Cl)cc1CC#N
InChIInChI=1S/C9H7BrClNO/c1-13-9-5-7(10)8(11)4-6(9)2-3-12/h4-5H,2H2,1H3
InChIKeyXDYRGKBZYUYFAP-UHFFFAOYSA-N
XLogP3.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.52
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chloro-2-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(4-bromo-5-chloro-2-methoxyphenyl)acetonitrile (CID 84806626) is 2-(4-bromo-5-chloro-2-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-5-chloro-2-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-bromo-5-chloro-2-methoxyphenyl)acetonitrile is COc1cc(Br)c(Cl)cc1CC#N.
What is the InChIKey of 2-(4-bromo-5-chloro-2-methoxyphenyl)acetonitrile?
The InChIKey is XDYRGKBZYUYFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO/c1-13-9-5-7(10)8(11)4-6(9)2-3-12/h4-5H,2H2,1H3.
What are the key properties of 2-(4-bromo-5-chloro-2-methoxyphenyl)acetonitrile?
2-(4-bromo-5-chloro-2-methoxyphenyl)acetonitrile has a molecular weight of 260.52 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-chloro-2-methoxyphenyl)acetonitrile is sourced from PubChem (CID 84806626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).