2-(cyanomethyl)-5-methylbenzoyl chloride

C10H8ClNO — CID 45081723

IUPAC2-(cyanomethyl)-5-methylbenzoyl chloride
SMILESCc1ccc(CC#N)c(C(=O)Cl)c1
InChIInChI=1S/C10H8ClNO/c1-7-2-3-8(4-5-12)9(6-7)10(11)13/h2-3,6H,4H2,1H3
InChIKeyWLVRCMPKKRGSCB-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.44
Rot. Bonds2

About 2-(cyanomethyl)-5-methylbenzoyl chloride

2-(cyanomethyl)-5-methylbenzoyl chloride (PubChem CID 45081723) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 2-(cyanomethyl)-5-methylbenzoyl chloride.

Molecular Properties

Compound Name2-(cyanomethyl)-5-methylbenzoyl chloride
PubChem CID45081723
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name2-(cyanomethyl)-5-methylbenzoyl chloride
SMILESCc1ccc(CC#N)c(C(=O)Cl)c1
InChIInChI=1S/C10H8ClNO/c1-7-2-3-8(4-5-12)9(6-7)10(11)13/h2-3,6H,4H2,1H3
InChIKeyWLVRCMPKKRGSCB-UHFFFAOYSA-N
XLogP2.44
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-5-methylbenzoyl chloride?
The IUPAC name of 2-(cyanomethyl)-5-methylbenzoyl chloride (CID 45081723) is 2-(cyanomethyl)-5-methylbenzoyl chloride.
What is the SMILES notation for 2-(cyanomethyl)-5-methylbenzoyl chloride?
The canonical SMILES for 2-(cyanomethyl)-5-methylbenzoyl chloride is Cc1ccc(CC#N)c(C(=O)Cl)c1.
What is the InChIKey of 2-(cyanomethyl)-5-methylbenzoyl chloride?
The InChIKey is WLVRCMPKKRGSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c1-7-2-3-8(4-5-12)9(6-7)10(11)13/h2-3,6H,4H2,1H3.
What are the key properties of 2-(cyanomethyl)-5-methylbenzoyl chloride?
2-(cyanomethyl)-5-methylbenzoyl chloride has a molecular weight of 193.63 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-5-methylbenzoyl chloride is sourced from PubChem (CID 45081723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).