methyl 3-isocyanato-2-phenylbenzoate

C15H11NO3 — CID 169355045

IUPACmethyl 3-isocyanato-2-phenylbenzoate
SMILESCOC(=O)c1cccc(N=C=O)c1-c1ccccc1
InChIInChI=1S/C15H11NO3/c1-19-15(18)12-8-5-9-13(16-10-17)14(12)11-6-3-2-4-7-11/h2-9H,1H3
InChIKeyFHKLCQWRNHKCQK-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.11
Rot. Bonds3

About methyl 3-isocyanato-2-phenylbenzoate

methyl 3-isocyanato-2-phenylbenzoate (PubChem CID 169355045) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is methyl 3-isocyanato-2-phenylbenzoate.

Molecular Properties

Compound Namemethyl 3-isocyanato-2-phenylbenzoate
PubChem CID169355045
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Namemethyl 3-isocyanato-2-phenylbenzoate
SMILESCOC(=O)c1cccc(N=C=O)c1-c1ccccc1
InChIInChI=1S/C15H11NO3/c1-19-15(18)12-8-5-9-13(16-10-17)14(12)11-6-3-2-4-7-11/h2-9H,1H3
InChIKeyFHKLCQWRNHKCQK-UHFFFAOYSA-N
XLogP3.11
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.11
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

methyl 3-isocyanatopyridine-4-carboxylate
CID 46909403
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate
CID 169353563
methyl 2-amino-3-phenylpyridine-4-carboxylate
CID 133098297
2-isocyanatobenzamide
CID 86757594
CID 143927120
CID 143927120
methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate
CID 168639894
methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate
CID 154647076
N-(2,6-dimethylphenyl)-2-isocyanatobenzamide
CID 169352742
methyl 1-isocyanatonaphthalene-2-carboxylate
CID 169355286
methyl 2-[(cyanoamino)methylideneamino]benzoate
CID 12683019

Frequently Asked Questions

What is the IUPAC name of methyl 3-isocyanato-2-phenylbenzoate?
The IUPAC name of methyl 3-isocyanato-2-phenylbenzoate (CID 169355045) is methyl 3-isocyanato-2-phenylbenzoate.
What is the SMILES notation for methyl 3-isocyanato-2-phenylbenzoate?
The canonical SMILES for methyl 3-isocyanato-2-phenylbenzoate is COC(=O)c1cccc(N=C=O)c1-c1ccccc1.
What is the InChIKey of methyl 3-isocyanato-2-phenylbenzoate?
The InChIKey is FHKLCQWRNHKCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c1-19-15(18)12-8-5-9-13(16-10-17)14(12)11-6-3-2-4-7-11/h2-9H,1H3.
What are the key properties of methyl 3-isocyanato-2-phenylbenzoate?
methyl 3-isocyanato-2-phenylbenzoate has a molecular weight of 253.26 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-isocyanato-2-phenylbenzoate is sourced from PubChem (CID 169355045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).