2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile

C11H10BrNO — CID 131169312

IUPAC2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile
SMILESCC(=O)Cc1ccc(CC#N)cc1Br
InChIInChI=1S/C11H10BrNO/c1-8(14)6-10-3-2-9(4-5-13)7-11(10)12/h2-3,7H,4,6H2,1H3
InChIKeyUMDAPQZPWVNNQI-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.65
Rot. Bonds3

About 2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile

2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile (PubChem CID 131169312) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile
PubChem CID131169312
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile
SMILESCC(=O)Cc1ccc(CC#N)cc1Br
InChIInChI=1S/C11H10BrNO/c1-8(14)6-10-3-2-9(4-5-13)7-11(10)12/h2-3,7H,4,6H2,1H3
InChIKeyUMDAPQZPWVNNQI-UHFFFAOYSA-N
XLogP2.65
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one
CID 118830117
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
2-[2-fluoro-5-(2-oxopropyl)phenyl]acetonitrile
CID 130870436
2-(3-acetyl-4-chlorophenyl)acetonitrile
CID 155264385
1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one
CID 83903584
2-(6-acetylnaphthalen-2-yl)acetonitrile
CID 13404143
2-(2-bromo-4,5-dimethoxyphenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 9261034
acetic acid;2-phenylacetonitrile
CID 67811992
ethyl 3-bromo-4-(2-oxopropyl)benzoate
CID 134632847
3-[3-bromo-4-(hydroxymethyl)phenyl]propanenitrile
CID 130850533
4-bromo-3-chloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 80966309
[5-(cyanomethyl)-2-methoxyphenyl] acetate
CID 11052761

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile?
The IUPAC name of 2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile (CID 131169312) is 2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile is CC(=O)Cc1ccc(CC#N)cc1Br.
What is the InChIKey of 2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile?
The InChIKey is UMDAPQZPWVNNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-8(14)6-10-3-2-9(4-5-13)7-11(10)12/h2-3,7H,4,6H2,1H3.
What are the key properties of 2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile?
2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile has a molecular weight of 252.11 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile is sourced from PubChem (CID 131169312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).