methyl 3-isocyanatobenzoate

C9H7NO3 — CID 2733366

IUPACmethyl 3-isocyanatobenzoate
SMILESCOC(=O)c1cccc(N=C=O)c1
InChIInChI=1S/C9H7NO3/c1-13-9(12)7-3-2-4-8(5-7)10-6-11/h2-5H,1H3
InChIKeyWBGWGERFPSYHDT-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.44
Rot. Bonds2

About methyl 3-isocyanatobenzoate

methyl 3-isocyanatobenzoate (PubChem CID 2733366) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is methyl 3-isocyanatobenzoate.

Molecular Properties

Compound Namemethyl 3-isocyanatobenzoate
PubChem CID2733366
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Namemethyl 3-isocyanatobenzoate
SMILESCOC(=O)c1cccc(N=C=O)c1
InChIInChI=1S/C9H7NO3/c1-13-9(12)7-3-2-4-8(5-7)10-6-11/h2-5H,1H3
InChIKeyWBGWGERFPSYHDT-UHFFFAOYSA-N
XLogP1.44
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

CID 70265363
CID 70265363
CID 159558349
CID 159558349
2-(dimethylamino)-1-(3-isocyanatophenyl)ethanone
CID 170895992
methyl 3-isocyanato-5-(methylcarbamoyl)benzoate
CID 54074344
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-isocyanatosulfanylbenzoate
CID 87069540
(3-isocyanatophenyl) benzoate
CID 88772893
methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate
CID 169353563
3-isocyanato-N-(4-methylphenyl)benzamide
CID 169353489
methyl 4-bromo-3-isocyanatobenzoate
CID 169352096
methyl 3-acetylbenzoate
CID 15094405
methyl 3-fluorobenzoate
CID 521184

Frequently Asked Questions

What is the IUPAC name of methyl 3-isocyanatobenzoate?
The IUPAC name of methyl 3-isocyanatobenzoate (CID 2733366) is methyl 3-isocyanatobenzoate.
What is the SMILES notation for methyl 3-isocyanatobenzoate?
The canonical SMILES for methyl 3-isocyanatobenzoate is COC(=O)c1cccc(N=C=O)c1.
What is the InChIKey of methyl 3-isocyanatobenzoate?
The InChIKey is WBGWGERFPSYHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-13-9(12)7-3-2-4-8(5-7)10-6-11/h2-5H,1H3.
What are the key properties of methyl 3-isocyanatobenzoate?
methyl 3-isocyanatobenzoate has a molecular weight of 177.16 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-isocyanatobenzoate is sourced from PubChem (CID 2733366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).