5-cyano-4-formyl-2-methylbenzoyl chloride

C10H6ClNO2 — CID 171017520

IUPAC5-cyano-4-formyl-2-methylbenzoyl chloride
SMILESCc1cc(C=O)c(C#N)cc1C(=O)Cl
InChIInChI=1S/C10H6ClNO2/c1-6-2-8(5-13)7(4-12)3-9(6)10(11)14/h2-3,5H,1H3
InChIKeyYRGHFHOUZCGRSC-UHFFFAOYSA-N
MW207.62 g/mol
LogP2.06
Rot. Bonds2

About 5-cyano-4-formyl-2-methylbenzoyl chloride

5-cyano-4-formyl-2-methylbenzoyl chloride (PubChem CID 171017520) has the molecular formula C10H6ClNO2 and a molecular weight of 207.62 g/mol. Its IUPAC name is 5-cyano-4-formyl-2-methylbenzoyl chloride.

Molecular Properties

Compound Name5-cyano-4-formyl-2-methylbenzoyl chloride
PubChem CID171017520
Molecular FormulaC10H6ClNO2
Molecular Weight207.62 g/mol
Exact Mass207.01
IUPAC Name5-cyano-4-formyl-2-methylbenzoyl chloride
SMILESCc1cc(C=O)c(C#N)cc1C(=O)Cl
InChIInChI=1S/C10H6ClNO2/c1-6-2-8(5-13)7(4-12)3-9(6)10(11)14/h2-3,5H,1H3
InChIKeyYRGHFHOUZCGRSC-UHFFFAOYSA-N
XLogP2.06
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.62
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-4-formyl-2-methylbenzonitrile
CID 171016816
(E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid
CID 171017147
4-cyano-2-formyl-5-iodobenzoyl chloride
CID 171013159
3-cyano-2-formyl-5-methylbenzoyl chloride
CID 171017519
ethyl 5-cyano-2-formyl-4-methylbenzoate
CID 134633597
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
ethyl 5-cyano-4-formyl-2-hydroxybenzoate
CID 134644614
5-acetyl-2-formyl-4-nitrobenzonitrile
CID 171018588
2-cyano-4-formyl-3-methylbenzoyl chloride
CID 171017946
ethyl 5-cyano-4-formyl-2-methoxybenzoate
CID 134644126
3-formyl-4-methylbenzoyl chloride
CID 162361859
2-formyl-4-methyl-5-nitrobenzoyl chloride
CID 171013344

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-formyl-2-methylbenzoyl chloride?
The IUPAC name of 5-cyano-4-formyl-2-methylbenzoyl chloride (CID 171017520) is 5-cyano-4-formyl-2-methylbenzoyl chloride.
What is the SMILES notation for 5-cyano-4-formyl-2-methylbenzoyl chloride?
The canonical SMILES for 5-cyano-4-formyl-2-methylbenzoyl chloride is Cc1cc(C=O)c(C#N)cc1C(=O)Cl.
What is the InChIKey of 5-cyano-4-formyl-2-methylbenzoyl chloride?
The InChIKey is YRGHFHOUZCGRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO2/c1-6-2-8(5-13)7(4-12)3-9(6)10(11)14/h2-3,5H,1H3.
What are the key properties of 5-cyano-4-formyl-2-methylbenzoyl chloride?
5-cyano-4-formyl-2-methylbenzoyl chloride has a molecular weight of 207.62 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-formyl-2-methylbenzoyl chloride is sourced from PubChem (CID 171017520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).