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

C11H8ClNO2 — CID 171017791

IUPAC3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile
SMILESCc1c(C=O)cc(C#N)cc1C(=O)CCl
InChIInChI=1S/C11H8ClNO2/c1-7-9(6-14)2-8(5-13)3-10(7)11(15)4-12/h2-3,6H,4H2,1H3
InChIKeyUEIQPQFEHLMXAN-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.10
Rot. Bonds3

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

3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile (PubChem CID 171017791) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile
PubChem CID171017791
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile
SMILESCc1c(C=O)cc(C#N)cc1C(=O)CCl
InChIInChI=1S/C11H8ClNO2/c1-7-9(6-14)2-8(5-13)3-10(7)11(15)4-12/h2-3,6H,4H2,1H3
InChIKeyUEIQPQFEHLMXAN-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)-4-formyl-5-methylbenzonitrile
CID 171017686
3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile
CID 171011018
ethyl 2-chloro-5-cyano-3-formylbenzoate
CID 134650414
ethyl 3-chloro-5-cyano-2-formylbenzoate
CID 134650924
2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile
CID 171017953
3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile
CID 171022329
5-(2-chloroacetyl)-2-formyl-4-nitrobenzonitrile
CID 171019695
3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile
CID 171025613
3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile
CID 117291022
4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde
CID 171022321
4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile
CID 171013096
3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile
CID 171016592

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile?
The IUPAC name of 3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile (CID 171017791) is 3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile.
What is the SMILES notation for 3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile?
The canonical SMILES for 3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile is Cc1c(C=O)cc(C#N)cc1C(=O)CCl.
What is the InChIKey of 3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile?
The InChIKey is UEIQPQFEHLMXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c1-7-9(6-14)2-8(5-13)3-10(7)11(15)4-12/h2-3,6H,4H2,1H3.
What are the key properties of 3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile?
3-(2-chloroacetyl)-5-formyl-4-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)-5-formyl-4-methylbenzonitrile is sourced from PubChem (CID 171017791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).