4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile

C11H8BrNO2 — CID 171017471

IUPAC4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile
SMILESCc1c(C#N)ccc(C(=O)CBr)c1C=O
InChIInChI=1S/C11H8BrNO2/c1-7-8(5-13)2-3-9(10(7)6-14)11(15)4-12/h2-3,6H,4H2,1H3
InChIKeyIMZNLFSYGVROSA-UHFFFAOYSA-N
MW266.09 g/mol
LogP2.26
Rot. Bonds3

About 4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile

4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile (PubChem CID 171017471) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is 4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile
PubChem CID171017471
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile
SMILESCc1c(C#N)ccc(C(=O)CBr)c1C=O
InChIInChI=1S/C11H8BrNO2/c1-7-8(5-13)2-3-9(10(7)6-14)11(15)4-12/h2-3,6H,4H2,1H3
InChIKeyIMZNLFSYGVROSA-UHFFFAOYSA-N
XLogP2.26
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-cyano-2-formyl-3-methylbenzoate
CID 131268945
2-(4-cyano-2-formyl-3-methylphenyl)acetic acid
CID 118816571
4-(2-bromoacetyl)-2,3-dichlorobenzonitrile
CID 171008228
2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile
CID 171013351
6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile
CID 171012564
5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile
CID 171011077
ethyl 4-cyano-2-formyl-3-hydroxybenzoate
CID 134644612
2-(2-bromoacetyl)-5-methoxybenzonitrile
CID 130066531
2-formyl-3,4-dimethylbenzonitrile
CID 89039539
4-cyano-2,3-dimethylbenzoic acid
CID 68515809
ethyl 4-cyano-2-formyl-3-sulfanylbenzoate
CID 134644120
2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile
CID 171013095

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile?
The IUPAC name of 4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile (CID 171017471) is 4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile.
What is the SMILES notation for 4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile?
The canonical SMILES for 4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile is Cc1c(C#N)ccc(C(=O)CBr)c1C=O.
What is the InChIKey of 4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile?
The InChIKey is IMZNLFSYGVROSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2/c1-7-8(5-13)2-3-9(10(7)6-14)11(15)4-12/h2-3,6H,4H2,1H3.
What are the key properties of 4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile?
4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile has a molecular weight of 266.09 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile is sourced from PubChem (CID 171017471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).