4-bromo-2-chloro-3-methoxybenzonitrile

C8H5BrClNO — CID 130064387

IUPAC4-bromo-2-chloro-3-methoxybenzonitrile
SMILESCOc1c(Br)ccc(C#N)c1Cl
InChIInChI=1S/C8H5BrClNO/c1-12-8-6(9)3-2-5(4-11)7(8)10/h2-3H,1H3
InChIKeyKMWHCUUGBOMFTA-UHFFFAOYSA-N
MW246.49 g/mol
LogP2.98
Rot. Bonds1

About 4-bromo-2-chloro-3-methoxybenzonitrile

4-bromo-2-chloro-3-methoxybenzonitrile (PubChem CID 130064387) has the molecular formula C8H5BrClNO and a molecular weight of 246.49 g/mol. Its IUPAC name is 4-bromo-2-chloro-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-bromo-2-chloro-3-methoxybenzonitrile
PubChem CID130064387
Molecular FormulaC8H5BrClNO
Molecular Weight246.49 g/mol
Exact Mass244.92
IUPAC Name4-bromo-2-chloro-3-methoxybenzonitrile
SMILESCOc1c(Br)ccc(C#N)c1Cl
InChIInChI=1S/C8H5BrClNO/c1-12-8-6(9)3-2-5(4-11)7(8)10/h2-3H,1H3
InChIKeyKMWHCUUGBOMFTA-UHFFFAOYSA-N
XLogP2.98
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-3-methoxy-4-methylbenzonitrile
CID 117278975
4-bromo-3-hydroxy-2-methoxybenzonitrile
CID 117328110
2-acetyl-4-bromo-3-methoxybenzonitrile
CID 171005577
1-bromo-3-chloro-2,4-dimethoxybenzene
CID 53217015
1,4-dibromo-2,3-dimethoxybenzene
CID 15784959
2-(3-bromo-6-cyano-2-methoxyphenyl)acetic acid
CID 131336345
3-acetyl-4-bromo-2-methoxybenzonitrile
CID 171005396
1,5-dimethoxynaphthalene-2,6-dicarbonitrile
CID 169050323
2-(6-bromo-3-cyano-2-methoxyphenyl)acetic acid
CID 131336357
2-chloro-4-cyano-3-methoxybenzoic acid
CID 119007461
2,4-dichloro-3-(difluoromethoxy)benzonitrile
CID 119009629
3-chloro-2-methoxybenzonitrile
CID 82652815

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-3-methoxybenzonitrile?
The IUPAC name of 4-bromo-2-chloro-3-methoxybenzonitrile (CID 130064387) is 4-bromo-2-chloro-3-methoxybenzonitrile.
What is the SMILES notation for 4-bromo-2-chloro-3-methoxybenzonitrile?
The canonical SMILES for 4-bromo-2-chloro-3-methoxybenzonitrile is COc1c(Br)ccc(C#N)c1Cl.
What is the InChIKey of 4-bromo-2-chloro-3-methoxybenzonitrile?
The InChIKey is KMWHCUUGBOMFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO/c1-12-8-6(9)3-2-5(4-11)7(8)10/h2-3H,1H3.
What are the key properties of 4-bromo-2-chloro-3-methoxybenzonitrile?
4-bromo-2-chloro-3-methoxybenzonitrile has a molecular weight of 246.49 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-3-methoxybenzonitrile is sourced from PubChem (CID 130064387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).