3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile

C11H8ClNO2 — CID 171017686

IUPAC3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C(=O)CCl)c1C=O
InChIInChI=1S/C11H8ClNO2/c1-7-2-8(5-13)3-9(10(7)6-14)11(15)4-12/h2-3,6H,4H2,1H3
InChIKeyVGOSUAROVXCDLW-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.10
Rot. Bonds3

About 3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile

3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile (PubChem CID 171017686) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile.

Molecular Properties

Compound Name3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile
PubChem CID171017686
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C(=O)CCl)c1C=O
InChIInChI=1S/C11H8ClNO2/c1-7-2-8(5-13)3-9(10(7)6-14)11(15)4-12/h2-3,6H,4H2,1H3
InChIKeyVGOSUAROVXCDLW-UHFFFAOYSA-N
XLogP2.10
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 52.10
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

3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile
CID 171017791
3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile
CID 171011018
3-(2-chloroacetyl)-2-formyl-5-methoxybenzonitrile
CID 171016296
ethyl 3-chloro-5-cyano-2-formylbenzoate
CID 134650924
5-cyano-3-ethyl-2-formylbenzoic acid
CID 134615326
5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953
4-(2-chloroacetyl)-3-methyl-5-(trifluoromethyl)benzonitrile
CID 170995788
3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile
CID 171022329
3-acetyl-4,5-dimethylbenzonitrile
CID 117277025
5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131
3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile
CID 117291022
2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile
CID 171013585

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile?
The IUPAC name of 3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile (CID 171017686) is 3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile.
What is the SMILES notation for 3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile?
The canonical SMILES for 3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile is Cc1cc(C#N)cc(C(=O)CCl)c1C=O.
What is the InChIKey of 3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile?
The InChIKey is VGOSUAROVXCDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c1-7-2-8(5-13)3-9(10(7)6-14)11(15)4-12/h2-3,6H,4H2,1H3.
What are the key properties of 3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile?
3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile has a molecular weight of 221.64 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile is sourced from PubChem (CID 171017686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).