methyl 3-hydroxy-4-isocyanobenzoate

C9H7NO3 — CID 59429146

IUPACmethyl 3-hydroxy-4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)OC)cc1O
InChIInChI=1S/C9H7NO3/c1-10-7-4-3-6(5-8(7)11)9(12)13-2/h3-5,11H,2H3
InChIKeyLNHAOQFDLXDCFD-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.73
Rot. Bonds1

About methyl 3-hydroxy-4-isocyanobenzoate

methyl 3-hydroxy-4-isocyanobenzoate (PubChem CID 59429146) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is methyl 3-hydroxy-4-isocyanobenzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-isocyanobenzoate
PubChem CID59429146
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Namemethyl 3-hydroxy-4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)OC)cc1O
InChIInChI=1S/C9H7NO3/c1-10-7-4-3-6(5-8(7)11)9(12)13-2/h3-5,11H,2H3
InChIKeyLNHAOQFDLXDCFD-UHFFFAOYSA-N
XLogP1.73
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
copper(1+);methyl 3-bromo-4-hydroxybenzoate;methyl 4-hydroxy-3-isocyanobenzoate;cyanide
CID 163834215
zinc methyl 3-hydroxy-4-sulfanylbenzoate
CID 22351831
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 3-(furan-3-yl)-4-isocyanobenzoate
CID 135042957
methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate
CID 22351628
methyl 3-deuterio-4-fluoro-5-isocyanobenzoate
CID 58082083
methyl 3-isocyanobenzoate
CID 2759890
methyl 4-hydrazinyl-3-hydroxybenzoate
CID 70230568
methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate
CID 159332572
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
2-hydroxy-4-methoxycarbonyl-N-methylbenzeneamine oxide
CID 174305532

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-isocyanobenzoate?
The IUPAC name of methyl 3-hydroxy-4-isocyanobenzoate (CID 59429146) is methyl 3-hydroxy-4-isocyanobenzoate.
What is the SMILES notation for methyl 3-hydroxy-4-isocyanobenzoate?
The canonical SMILES for methyl 3-hydroxy-4-isocyanobenzoate is [C-]#[N+]c1ccc(C(=O)OC)cc1O.
What is the InChIKey of methyl 3-hydroxy-4-isocyanobenzoate?
The InChIKey is LNHAOQFDLXDCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-10-7-4-3-6(5-8(7)11)9(12)13-2/h3-5,11H,2H3.
What are the key properties of methyl 3-hydroxy-4-isocyanobenzoate?
methyl 3-hydroxy-4-isocyanobenzoate has a molecular weight of 177.16 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-isocyanobenzoate is sourced from PubChem (CID 59429146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).