methyl 6-cyano-3-formyl-2-hydroxybenzoate

C10H7NO4 — CID 131610965

IUPACmethyl 6-cyano-3-formyl-2-hydroxybenzoate
SMILESCOC(=O)c1c(C#N)ccc(C=O)c1O
InChIInChI=1S/C10H7NO4/c1-15-10(14)8-6(4-11)2-3-7(5-12)9(8)13/h2-3,5,13H,1H3
InChIKeyOWIKCANVMTVQPU-UHFFFAOYSA-N
MW205.17 g/mol
LogP0.86
Rot. Bonds2

About methyl 6-cyano-3-formyl-2-hydroxybenzoate

methyl 6-cyano-3-formyl-2-hydroxybenzoate (PubChem CID 131610965) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is methyl 6-cyano-3-formyl-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 6-cyano-3-formyl-2-hydroxybenzoate
PubChem CID131610965
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Namemethyl 6-cyano-3-formyl-2-hydroxybenzoate
SMILESCOC(=O)c1c(C#N)ccc(C=O)c1O
InChIInChI=1S/C10H7NO4/c1-15-10(14)8-6(4-11)2-3-7(5-12)9(8)13/h2-3,5,13H,1H3
InChIKeyOWIKCANVMTVQPU-UHFFFAOYSA-N
XLogP0.86
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-cyano-6-formyl-2-(trifluoromethyl)benzoate
CID 134649622
methyl 3-cyano-6-formyl-2-(trifluoromethoxy)benzoate
CID 134647371
methyl 6-cyano-2-formyl-3-methylbenzoate
CID 131263068
dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
CID 145162990
3-acetyl-4-formyl-2-methoxybenzonitrile
CID 171012637
methyl 2-cyano-6-formyl-3-methylbenzoate
CID 131263077
methyl 2-cyano-3-formyl-6-sulfanylbenzoate
CID 134647291
methyl 3-bromo-2-cyano-6-formylbenzoate
CID 131497508
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662
methyl 3-cyano-2-hydroxy-6-iodobenzoate
CID 130893263
methyl 6-cyano-2-methoxy-3-sulfanylbenzoate
CID 134647877
ethyl 6-cyano-3-formyl-2-methoxybenzoate
CID 134643564

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-3-formyl-2-hydroxybenzoate?
The IUPAC name of methyl 6-cyano-3-formyl-2-hydroxybenzoate (CID 131610965) is methyl 6-cyano-3-formyl-2-hydroxybenzoate.
What is the SMILES notation for methyl 6-cyano-3-formyl-2-hydroxybenzoate?
The canonical SMILES for methyl 6-cyano-3-formyl-2-hydroxybenzoate is COC(=O)c1c(C#N)ccc(C=O)c1O.
What is the InChIKey of methyl 6-cyano-3-formyl-2-hydroxybenzoate?
The InChIKey is OWIKCANVMTVQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c1-15-10(14)8-6(4-11)2-3-7(5-12)9(8)13/h2-3,5,13H,1H3.
What are the key properties of methyl 6-cyano-3-formyl-2-hydroxybenzoate?
methyl 6-cyano-3-formyl-2-hydroxybenzoate has a molecular weight of 205.17 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-3-formyl-2-hydroxybenzoate is sourced from PubChem (CID 131610965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).