2-bromo-6-(1-oxopropan-2-yl)benzonitrile

C10H8BrNO — CID 134639612

IUPAC2-bromo-6-(1-oxopropan-2-yl)benzonitrile
SMILESCC(C=O)c1cccc(Br)c1C#N
InChIInChI=1S/C10H8BrNO/c1-7(6-13)8-3-2-4-10(11)9(8)5-12/h2-4,6-7H,1H3
InChIKeyCVWXXUHSBYQHMW-UHFFFAOYSA-N
MW238.08 g/mol
LogP2.62
Rot. Bonds2

About 2-bromo-6-(1-oxopropan-2-yl)benzonitrile

2-bromo-6-(1-oxopropan-2-yl)benzonitrile (PubChem CID 134639612) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 2-bromo-6-(1-oxopropan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(1-oxopropan-2-yl)benzonitrile
PubChem CID134639612
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name2-bromo-6-(1-oxopropan-2-yl)benzonitrile
SMILESCC(C=O)c1cccc(Br)c1C#N
InChIInChI=1S/C10H8BrNO/c1-7(6-13)8-3-2-4-10(11)9(8)5-12/h2-4,6-7H,1H3
InChIKeyCVWXXUHSBYQHMW-UHFFFAOYSA-N
XLogP2.62
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile
CID 134639504
2,6-dibromobenzonitrile
CID 12683209
2-bromo-6-propan-2-ylsulfanylbenzonitrile
CID 114884205
2-[2,3-bis(sulfanyl)phenyl]propanal
CID 134639273
2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile
CID 114880995
2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile
CID 114884190
2-bromo-6-tert-butylbenzonitrile
CID 143732511
2-bromo-6-(4-methylpentan-2-ylamino)benzonitrile
CID 114880605
methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate
CID 114884199
4-bromo-2-(1-oxopropan-2-yl)benzaldehyde
CID 134640143
2-methoxy-6-propan-2-ylbenzonitrile
CID 59589303
2-(3-fluoro-2-sulfanylphenyl)propanal
CID 134640182

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(1-oxopropan-2-yl)benzonitrile?
The IUPAC name of 2-bromo-6-(1-oxopropan-2-yl)benzonitrile (CID 134639612) is 2-bromo-6-(1-oxopropan-2-yl)benzonitrile.
What is the SMILES notation for 2-bromo-6-(1-oxopropan-2-yl)benzonitrile?
The canonical SMILES for 2-bromo-6-(1-oxopropan-2-yl)benzonitrile is CC(C=O)c1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-(1-oxopropan-2-yl)benzonitrile?
The InChIKey is CVWXXUHSBYQHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c1-7(6-13)8-3-2-4-10(11)9(8)5-12/h2-4,6-7H,1H3.
What are the key properties of 2-bromo-6-(1-oxopropan-2-yl)benzonitrile?
2-bromo-6-(1-oxopropan-2-yl)benzonitrile has a molecular weight of 238.08 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(1-oxopropan-2-yl)benzonitrile is sourced from PubChem (CID 134639612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).