4-cyano-3-methoxybenzoyl chloride

C9H6ClNO2 — CID 45081742

IUPAC4-cyano-3-methoxybenzoyl chloride
SMILESCOc1cc(C(=O)Cl)ccc1C#N
InChIInChI=1S/C9H6ClNO2/c1-13-8-4-6(9(10)12)2-3-7(8)5-11/h2-4H,1H3
InChIKeyTYAARUJSFKNGCV-UHFFFAOYSA-N
MW195.60 g/mol
LogP1.95
Rot. Bonds2

About 4-cyano-3-methoxybenzoyl chloride

4-cyano-3-methoxybenzoyl chloride (PubChem CID 45081742) has the molecular formula C9H6ClNO2 and a molecular weight of 195.60 g/mol. Its IUPAC name is 4-cyano-3-methoxybenzoyl chloride.

Molecular Properties

Compound Name4-cyano-3-methoxybenzoyl chloride
PubChem CID45081742
Molecular FormulaC9H6ClNO2
Molecular Weight195.60 g/mol
Exact Mass195.01
IUPAC Name4-cyano-3-methoxybenzoyl chloride
SMILESCOc1cc(C(=O)Cl)ccc1C#N
InChIInChI=1S/C9H6ClNO2/c1-13-8-4-6(9(10)12)2-3-7(8)5-11/h2-4H,1H3
InChIKeyTYAARUJSFKNGCV-UHFFFAOYSA-N
XLogP1.95
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.60
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-3-(trifluoromethoxy)benzoyl chloride
CID 171028559
4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile
CID 171939722
4-cyano-3-methoxy-5-methylbenzoyl chloride
CID 171027009
6-cyano-3-methoxy-2-methylbenzoyl chloride
CID 171026837
3-cyano-2-fluoro-6-methoxybenzoyl chloride
CID 171022041
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
CID 67553335
3-cyano-6-methoxy-2-nitrobenzoyl chloride
CID 171027372
2-cyano-5-methoxy-4-methylbenzoyl chloride
CID 171027033
2-methoxy-5-propanoylbenzonitrile
CID 39238144
4-cyano-5-methoxy-2-methylbenzamide
CID 171031371
2,6-dimethoxybenzene-1,4-dicarbonyl chloride
CID 54570871

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-methoxybenzoyl chloride?
The IUPAC name of 4-cyano-3-methoxybenzoyl chloride (CID 45081742) is 4-cyano-3-methoxybenzoyl chloride.
What is the SMILES notation for 4-cyano-3-methoxybenzoyl chloride?
The canonical SMILES for 4-cyano-3-methoxybenzoyl chloride is COc1cc(C(=O)Cl)ccc1C#N.
What is the InChIKey of 4-cyano-3-methoxybenzoyl chloride?
The InChIKey is TYAARUJSFKNGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2/c1-13-8-4-6(9(10)12)2-3-7(8)5-11/h2-4H,1H3.
What are the key properties of 4-cyano-3-methoxybenzoyl chloride?
4-cyano-3-methoxybenzoyl chloride has a molecular weight of 195.60 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-methoxybenzoyl chloride is sourced from PubChem (CID 45081742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).