methyl 3-isocyanobenzoate

C9H7NO2 — CID 2759890

IUPACmethyl 3-isocyanobenzoate
SMILES[C-]#[N+]c1cccc(C(=O)OC)c1
InChIInChI=1S/C9H7NO2/c1-10-8-5-3-4-7(6-8)9(11)12-2/h3-6H,2H3
InChIKeyLWXRYLFWHIMKNP-UHFFFAOYSA-N
MW161.16 g/mol
LogP2.02
Rot. Bonds1

About methyl 3-isocyanobenzoate

methyl 3-isocyanobenzoate (PubChem CID 2759890) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is methyl 3-isocyanobenzoate.

Molecular Properties

Compound Namemethyl 3-isocyanobenzoate
PubChem CID2759890
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Namemethyl 3-isocyanobenzoate
SMILES[C-]#[N+]c1cccc(C(=O)OC)c1
InChIInChI=1S/C9H7NO2/c1-10-8-5-3-4-7(6-8)9(11)12-2/h3-6H,2H3
InChIKeyLWXRYLFWHIMKNP-UHFFFAOYSA-N
XLogP2.02
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 70265363
CID 70265363
CID 159558349
CID 159558349
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
ethane;3-isocyanobenzoic acid;molecular iodine
CID 90994070
cyclohexyl 3-isocyanobenzoate
CID 101028151
methyl 3-acetylbenzoate
CID 15094405
methyl 3-fluorobenzoate
CID 521184
2-bromo-1-(3-isocyanophenyl)ethanone
CID 58930779
2-(3-methoxycarbonylphenyl)prop-2-enoic acid
CID 57302552
methyl 3-methanidylbenzoate;zinc
CID 175852930
methyl 3-methoxycarbothioylbenzoate
CID 141161922
methyl 3-carbamoyloxybenzoate
CID 795113

Frequently Asked Questions

What is the IUPAC name of methyl 3-isocyanobenzoate?
The IUPAC name of methyl 3-isocyanobenzoate (CID 2759890) is methyl 3-isocyanobenzoate.
What is the SMILES notation for methyl 3-isocyanobenzoate?
The canonical SMILES for methyl 3-isocyanobenzoate is [C-]#[N+]c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-isocyanobenzoate?
The InChIKey is LWXRYLFWHIMKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-10-8-5-3-4-7(6-8)9(11)12-2/h3-6H,2H3.
What are the key properties of methyl 3-isocyanobenzoate?
methyl 3-isocyanobenzoate has a molecular weight of 161.16 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-isocyanobenzoate is sourced from PubChem (CID 2759890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).