methyl 2-hydroxy-3-isocyanobenzoate

C9H7NO3 — CID 87280860

IUPACmethyl 2-hydroxy-3-isocyanobenzoate
SMILES[C-]#[N+]c1cccc(C(=O)OC)c1O
InChIInChI=1S/C9H7NO3/c1-10-7-5-3-4-6(8(7)11)9(12)13-2/h3-5,11H,2H3
InChIKeyKPLMUOFOBJHHPP-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.73
Rot. Bonds1

About methyl 2-hydroxy-3-isocyanobenzoate

methyl 2-hydroxy-3-isocyanobenzoate (PubChem CID 87280860) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is methyl 2-hydroxy-3-isocyanobenzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-isocyanobenzoate
PubChem CID87280860
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Namemethyl 2-hydroxy-3-isocyanobenzoate
SMILES[C-]#[N+]c1cccc(C(=O)OC)c1O
InChIInChI=1S/C9H7NO3/c1-10-7-5-3-4-6(8(7)11)9(12)13-2/h3-5,11H,2H3
InChIKeyKPLMUOFOBJHHPP-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

dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-isocyano-3-phenylbenzoate
CID 71497474
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 2-hydroxy-3-(methanesulfonamido)benzoate
CID 108783737
methyl 2-hydroxy-3-(2-methylpropyl)benzoate
CID 16754220
methyl 3-isocyanobenzoate
CID 2759890
methyl 2-hydroxy-3-[(2-phenylacetyl)amino]benzoate
CID 108768071

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-isocyanobenzoate?
The IUPAC name of methyl 2-hydroxy-3-isocyanobenzoate (CID 87280860) is methyl 2-hydroxy-3-isocyanobenzoate.
What is the SMILES notation for methyl 2-hydroxy-3-isocyanobenzoate?
The canonical SMILES for methyl 2-hydroxy-3-isocyanobenzoate is [C-]#[N+]c1cccc(C(=O)OC)c1O.
What is the InChIKey of methyl 2-hydroxy-3-isocyanobenzoate?
The InChIKey is KPLMUOFOBJHHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-10-7-5-3-4-6(8(7)11)9(12)13-2/h3-5,11H,2H3.
What are the key properties of methyl 2-hydroxy-3-isocyanobenzoate?
methyl 2-hydroxy-3-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 2-hydroxy-3-isocyanobenzoate is sourced from PubChem (CID 87280860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).