methyl 2-isocyano-3-phenylbenzoate

C15H11NO2 — CID 71497474

IUPACmethyl 2-isocyano-3-phenylbenzoate
SMILES[C-]#[N+]c1c(C(=O)OC)cccc1-c1ccccc1
InChIInChI=1S/C15H11NO2/c1-16-14-12(11-7-4-3-5-8-11)9-6-10-13(14)15(17)18-2/h3-10H,2H3
InChIKeyACWJTCWBGFHUBD-UHFFFAOYSA-N
MW237.26 g/mol
LogP3.69
Rot. Bonds2

About methyl 2-isocyano-3-phenylbenzoate

methyl 2-isocyano-3-phenylbenzoate (PubChem CID 71497474) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is methyl 2-isocyano-3-phenylbenzoate.

Molecular Properties

Compound Namemethyl 2-isocyano-3-phenylbenzoate
PubChem CID71497474
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Namemethyl 2-isocyano-3-phenylbenzoate
SMILES[C-]#[N+]c1c(C(=O)OC)cccc1-c1ccccc1
InChIInChI=1S/C15H11NO2/c1-16-14-12(11-7-4-3-5-8-11)9-6-10-13(14)15(17)18-2/h3-10H,2H3
InChIKeyACWJTCWBGFHUBD-UHFFFAOYSA-N
XLogP3.69
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.69
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

methyl 2-bromo-6-phenylbenzoate
CID 13352656
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-hydroxy-3-isocyanobenzoate
CID 87280860
methyl 2-phenyl-4-sulfanylbenzoate
CID 54364019
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407
3-hydroxy-2-methoxy-3-(2-phenylphenyl)prop-2-enoic acid
CID 70600588
methyl 2-amino-3-[(2-phenylbenzoyl)amino]benzoate
CID 141290737
methyl 2-(4-phenyl-1,3-thiazol-2-yl)benzoate
CID 142384414
2-[3-(2-methoxycarbonylphenyl)phenyl]acetic acid
CID 70011966
methyl 2-[3-(2-phenylpropan-2-yl)phenyl]benzoate
CID 91807983
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975

Frequently Asked Questions

What is the IUPAC name of methyl 2-isocyano-3-phenylbenzoate?
The IUPAC name of methyl 2-isocyano-3-phenylbenzoate (CID 71497474) is methyl 2-isocyano-3-phenylbenzoate.
What is the SMILES notation for methyl 2-isocyano-3-phenylbenzoate?
The canonical SMILES for methyl 2-isocyano-3-phenylbenzoate is [C-]#[N+]c1c(C(=O)OC)cccc1-c1ccccc1.
What is the InChIKey of methyl 2-isocyano-3-phenylbenzoate?
The InChIKey is ACWJTCWBGFHUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2/c1-16-14-12(11-7-4-3-5-8-11)9-6-10-13(14)15(17)18-2/h3-10H,2H3.
What are the key properties of methyl 2-isocyano-3-phenylbenzoate?
methyl 2-isocyano-3-phenylbenzoate has a molecular weight of 237.26 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyano-3-phenylbenzoate is sourced from PubChem (CID 71497474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).