4-cyano-3-methoxy-5-methylbenzoyl chloride

C10H8ClNO2 — CID 171027009

IUPAC4-cyano-3-methoxy-5-methylbenzoyl chloride
SMILESCOc1cc(C(=O)Cl)cc(C)c1C#N
InChIInChI=1S/C10H8ClNO2/c1-6-3-7(10(11)13)4-9(14-2)8(6)5-12/h3-4H,1-2H3
InChIKeyQMSRRPTYRFSEBN-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.25
Rot. Bonds2

About 4-cyano-3-methoxy-5-methylbenzoyl chloride

4-cyano-3-methoxy-5-methylbenzoyl chloride (PubChem CID 171027009) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 4-cyano-3-methoxy-5-methylbenzoyl chloride.

Molecular Properties

Compound Name4-cyano-3-methoxy-5-methylbenzoyl chloride
PubChem CID171027009
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name4-cyano-3-methoxy-5-methylbenzoyl chloride
SMILESCOc1cc(C(=O)Cl)cc(C)c1C#N
InChIInChI=1S/C10H8ClNO2/c1-6-3-7(10(11)13)4-9(14-2)8(6)5-12/h3-4H,1-2H3
InChIKeyQMSRRPTYRFSEBN-UHFFFAOYSA-N
XLogP2.25
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-cyano-3-methoxy-5-methylbenzoyl chloride?
The IUPAC name of 4-cyano-3-methoxy-5-methylbenzoyl chloride (CID 171027009) is 4-cyano-3-methoxy-5-methylbenzoyl chloride.
What is the SMILES notation for 4-cyano-3-methoxy-5-methylbenzoyl chloride?
The canonical SMILES for 4-cyano-3-methoxy-5-methylbenzoyl chloride is COc1cc(C(=O)Cl)cc(C)c1C#N.
What is the InChIKey of 4-cyano-3-methoxy-5-methylbenzoyl chloride?
The InChIKey is QMSRRPTYRFSEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-6-3-7(10(11)13)4-9(14-2)8(6)5-12/h3-4H,1-2H3.
What are the key properties of 4-cyano-3-methoxy-5-methylbenzoyl chloride?
4-cyano-3-methoxy-5-methylbenzoyl chloride has a molecular weight of 209.63 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-methoxy-5-methylbenzoyl chloride is sourced from PubChem (CID 171027009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).