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

C11H8ClNO2 — CID 171017953

IUPAC2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile
SMILESCc1c(C=O)ccc(C#N)c1C(=O)CCl
InChIInChI=1S/C11H8ClNO2/c1-7-9(6-14)3-2-8(5-13)11(7)10(15)4-12/h2-3,6H,4H2,1H3
InChIKeyBTCMXNJSLQUFDT-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.10
Rot. Bonds3

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

2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile (PubChem CID 171017953) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is 2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile
PubChem CID171017953
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile
SMILESCc1c(C=O)ccc(C#N)c1C(=O)CCl
InChIInChI=1S/C11H8ClNO2/c1-7-9(6-14)3-2-8(5-13)11(7)10(15)4-12/h2-3,6H,4H2,1H3
InChIKeyBTCMXNJSLQUFDT-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

2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile
CID 171028302
3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile
CID 171017791
3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile
CID 171020200
ethyl 6-cyano-3-formyl-2-methoxybenzoate
CID 134643564
2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile
CID 171025544
3-(2-chloroacetyl)-4-iodo-2-methoxybenzonitrile
CID 171025325
2-(2-chloroacetyl)-3,5-dimethylbenzonitrile
CID 171015290
methyl 6-cyano-3-formyl-2-hydroxybenzoate
CID 131610965
4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile
CID 171013098
2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile
CID 171011619
2-cyano-4-formyl-3-methylbenzoyl chloride
CID 171017946
4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile
CID 171021852

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile?
The IUPAC name of 2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile (CID 171017953) is 2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile.
What is the SMILES notation for 2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile?
The canonical SMILES for 2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile is Cc1c(C=O)ccc(C#N)c1C(=O)CCl.
What is the InChIKey of 2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile?
The InChIKey is BTCMXNJSLQUFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c1-7-9(6-14)3-2-8(5-13)11(7)10(15)4-12/h2-3,6H,4H2,1H3.
What are the key properties of 2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile?
2-(2-chloroacetyl)-4-formyl-3-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 2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile is sourced from PubChem (CID 171017953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).