methyl 2-chloro-4-cyano-3-formylbenzoate

C10H6ClNO3 — CID 131450638

IUPACmethyl 2-chloro-4-cyano-3-formylbenzoate
SMILESCOC(=O)c1ccc(C#N)c(C=O)c1Cl
InChIInChI=1S/C10H6ClNO3/c1-15-10(14)7-3-2-6(4-12)8(5-13)9(7)11/h2-3,5H,1H3
InChIKeyDDHMAOSFLRBYDD-UHFFFAOYSA-N
MW223.62 g/mol
LogP1.81
Rot. Bonds2

About methyl 2-chloro-4-cyano-3-formylbenzoate

methyl 2-chloro-4-cyano-3-formylbenzoate (PubChem CID 131450638) has the molecular formula C10H6ClNO3 and a molecular weight of 223.62 g/mol. Its IUPAC name is methyl 2-chloro-4-cyano-3-formylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-cyano-3-formylbenzoate
PubChem CID131450638
Molecular FormulaC10H6ClNO3
Molecular Weight223.62 g/mol
Exact Mass223.00
IUPAC Namemethyl 2-chloro-4-cyano-3-formylbenzoate
SMILESCOC(=O)c1ccc(C#N)c(C=O)c1Cl
InChIInChI=1S/C10H6ClNO3/c1-15-10(14)7-3-2-6(4-12)8(5-13)9(7)11/h2-3,5H,1H3
InChIKeyDDHMAOSFLRBYDD-UHFFFAOYSA-N
XLogP1.81
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-cyano-2-formyl-3-methylbenzoate
CID 131268945
methyl 2-chloro-4-cyano-3-methylbenzoate
CID 130064485
methyl 6-cyano-2-formyl-3-methylbenzoate
CID 131263068
methyl 3-cyano-2-formyl-4-hydroxybenzoate
CID 131610035
methyl 4-chlorosulfonyl-2-cyanobenzoate
CID 86630783
methyl 3-cyano-5-fluoro-2-formylbenzoate
CID 131475033
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 4-cyano-3-iodo-2-methylbenzoate
CID 131168135
2-chloro-4-cyano-3-methoxybenzoic acid
CID 119007461
methyl 2-chloro-3-cyano-4-(difluoromethoxy)benzoate
CID 134646095
methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate
CID 134647393
methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-cyano-3-formylbenzoate?
The IUPAC name of methyl 2-chloro-4-cyano-3-formylbenzoate (CID 131450638) is methyl 2-chloro-4-cyano-3-formylbenzoate.
What is the SMILES notation for methyl 2-chloro-4-cyano-3-formylbenzoate?
The canonical SMILES for methyl 2-chloro-4-cyano-3-formylbenzoate is COC(=O)c1ccc(C#N)c(C=O)c1Cl.
What is the InChIKey of methyl 2-chloro-4-cyano-3-formylbenzoate?
The InChIKey is DDHMAOSFLRBYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO3/c1-15-10(14)7-3-2-6(4-12)8(5-13)9(7)11/h2-3,5H,1H3.
What are the key properties of methyl 2-chloro-4-cyano-3-formylbenzoate?
methyl 2-chloro-4-cyano-3-formylbenzoate has a molecular weight of 223.62 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-cyano-3-formylbenzoate is sourced from PubChem (CID 131450638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).