methyl 3-chloro-4-cyano-5-formylbenzoate

C10H6ClNO3 — CID 131449655

IUPACmethyl 3-chloro-4-cyano-5-formylbenzoate
SMILESCOC(=O)c1cc(Cl)c(C#N)c(C=O)c1
InChIInChI=1S/C10H6ClNO3/c1-15-10(14)6-2-7(5-13)8(4-12)9(11)3-6/h2-3,5H,1H3
InChIKeyXJYGPATVMHTNSF-UHFFFAOYSA-N
MW223.62 g/mol
LogP1.81
Rot. Bonds2

About methyl 3-chloro-4-cyano-5-formylbenzoate

methyl 3-chloro-4-cyano-5-formylbenzoate (PubChem CID 131449655) has the molecular formula C10H6ClNO3 and a molecular weight of 223.62 g/mol. Its IUPAC name is methyl 3-chloro-4-cyano-5-formylbenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-cyano-5-formylbenzoate
PubChem CID131449655
Molecular FormulaC10H6ClNO3
Molecular Weight223.62 g/mol
Exact Mass223.00
IUPAC Namemethyl 3-chloro-4-cyano-5-formylbenzoate
SMILESCOC(=O)c1cc(Cl)c(C#N)c(C=O)c1
InChIInChI=1S/C10H6ClNO3/c1-15-10(14)6-2-7(5-13)8(4-12)9(11)3-6/h2-3,5H,1H3
InChIKeyXJYGPATVMHTNSF-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 3-chloro-4-cyano-5-ethylbenzoate
CID 134613804
methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate
CID 134646245
methyl 2-cyano-3-formyl-5-sulfanylbenzoate
CID 134647359
methyl 5-bromo-2-cyano-3-formylbenzoate
CID 121227765
methyl 3-formyl-4,5-dihydroxybenzoate
CID 163300874
methyl 3,5-dichloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoate
CID 168585162
methyl 3-chloro-5-fluoro-4-formylbenzoate
CID 170315279
methyl 3-chloro-5-cyano-4-ethoxybenzoate
CID 167091624
methyl 3-formyl-4-hydroxy-5-iodobenzoate
CID 86251227
methyl 4-fluoro-3-formyl-5-methylbenzoate
CID 164893562
ethyl 3-chloro-4-cyano-5-methoxybenzoate
CID 134651004
methyl 2-cyano-6-formyl-3-methylbenzoate
CID 131263077

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-cyano-5-formylbenzoate?
The IUPAC name of methyl 3-chloro-4-cyano-5-formylbenzoate (CID 131449655) is methyl 3-chloro-4-cyano-5-formylbenzoate.
What is the SMILES notation for methyl 3-chloro-4-cyano-5-formylbenzoate?
The canonical SMILES for methyl 3-chloro-4-cyano-5-formylbenzoate is COC(=O)c1cc(Cl)c(C#N)c(C=O)c1.
What is the InChIKey of methyl 3-chloro-4-cyano-5-formylbenzoate?
The InChIKey is XJYGPATVMHTNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO3/c1-15-10(14)6-2-7(5-13)8(4-12)9(11)3-6/h2-3,5H,1H3.
What are the key properties of methyl 3-chloro-4-cyano-5-formylbenzoate?
methyl 3-chloro-4-cyano-5-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 3-chloro-4-cyano-5-formylbenzoate is sourced from PubChem (CID 131449655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).