bromobenzene;3-oxo-2-(2-oxoethyl)butanenitrile

C12H12BrNO2 — CID 174342528

IUPACbromobenzene;3-oxo-2-(2-oxoethyl)butanenitrile
SMILESBrc1ccccc1.CC(=O)C(C#N)CC=O
InChIInChI=1S/C6H5Br.C6H7NO2/c7-6-4-2-1-3-5-6;1-5(9)6(4-7)2-3-8/h1-5H;3,6H,2H2,1H3
InChIKeyFCRNOVSDTVNKKM-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.75
Rot. Bonds3

About bromobenzene;3-oxo-2-(2-oxoethyl)butanenitrile

bromobenzene;3-oxo-2-(2-oxoethyl)butanenitrile (PubChem CID 174342528) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is bromobenzene;3-oxo-2-(2-oxoethyl)butanenitrile.

Molecular Properties

Compound Namebromobenzene;3-oxo-2-(2-oxoethyl)butanenitrile
PubChem CID174342528
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Namebromobenzene;3-oxo-2-(2-oxoethyl)butanenitrile
SMILESBrc1ccccc1.CC(=O)C(C#N)CC=O
InChIInChI=1S/C6H5Br.C6H7NO2/c7-6-4-2-1-3-5-6;1-5(9)6(4-7)2-3-8/h1-5H;3,6H,2H2,1H3
InChIKeyFCRNOVSDTVNKKM-UHFFFAOYSA-N
XLogP2.75
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromobenzene;3-oxo-2-(2-oxoethyl)butanenitrile?
The IUPAC name of bromobenzene;3-oxo-2-(2-oxoethyl)butanenitrile (CID 174342528) is bromobenzene;3-oxo-2-(2-oxoethyl)butanenitrile.
What is the SMILES notation for bromobenzene;3-oxo-2-(2-oxoethyl)butanenitrile?
The canonical SMILES for bromobenzene;3-oxo-2-(2-oxoethyl)butanenitrile is Brc1ccccc1.CC(=O)C(C#N)CC=O.
What is the InChIKey of bromobenzene;3-oxo-2-(2-oxoethyl)butanenitrile?
The InChIKey is FCRNOVSDTVNKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br.C6H7NO2/c7-6-4-2-1-3-5-6;1-5(9)6(4-7)2-3-8/h1-5H;3,6H,2H2,1H3.
What are the key properties of bromobenzene;3-oxo-2-(2-oxoethyl)butanenitrile?
bromobenzene;3-oxo-2-(2-oxoethyl)butanenitrile has a molecular weight of 282.14 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;3-oxo-2-(2-oxoethyl)butanenitrile is sourced from PubChem (CID 174342528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).