(3-isocyanatophenyl) benzoate

C14H9NO3 — CID 88772893

IUPAC(3-isocyanatophenyl) benzoate
SMILESO=C=Nc1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C14H9NO3/c16-10-15-12-7-4-8-13(9-12)18-14(17)11-5-2-1-3-6-11/h1-9H
InChIKeyQDKLLTKHMQWDRJ-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.87
Rot. Bonds3

About (3-isocyanatophenyl) benzoate

(3-isocyanatophenyl) benzoate (PubChem CID 88772893) has the molecular formula C14H9NO3 and a molecular weight of 239.23 g/mol. Its IUPAC name is (3-isocyanatophenyl) benzoate.

Molecular Properties

Compound Name(3-isocyanatophenyl) benzoate
PubChem CID88772893
Molecular FormulaC14H9NO3
Molecular Weight239.23 g/mol
Exact Mass239.06
IUPAC Name(3-isocyanatophenyl) benzoate
SMILESO=C=Nc1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C14H9NO3/c16-10-15-12-7-4-8-13(9-12)18-14(17)11-5-2-1-3-6-11/h1-9H
InChIKeyQDKLLTKHMQWDRJ-UHFFFAOYSA-N
XLogP2.87
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.87
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
methyl 3-isocyanatobenzoate
CID 2733366
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
(3-ethenylphenyl) benzoate
CID 18762156
3-benzoyloxybenzenesulfonic acid
CID 14014369
1-isocyanato-3-(2-phenylphenoxy)benzene
CID 139835407
1-isocyanato-3-(phenoxymethyl)benzene
CID 18525913
ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one
CID 159464781
(15N)isocyanatobenzene
CID 71309417
(3-butanoylphenyl) benzoate
CID 141249962
(Z)-but-2-enedioic acid;phenyl benzoate
CID 172830010
phenyl benzoate;sulfuryl dichloride
CID 162241119

Frequently Asked Questions

What is the IUPAC name of (3-isocyanatophenyl) benzoate?
The IUPAC name of (3-isocyanatophenyl) benzoate (CID 88772893) is (3-isocyanatophenyl) benzoate.
What is the SMILES notation for (3-isocyanatophenyl) benzoate?
The canonical SMILES for (3-isocyanatophenyl) benzoate is O=C=Nc1cccc(OC(=O)c2ccccc2)c1.
What is the InChIKey of (3-isocyanatophenyl) benzoate?
The InChIKey is QDKLLTKHMQWDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3/c16-10-15-12-7-4-8-13(9-12)18-14(17)11-5-2-1-3-6-11/h1-9H.
What are the key properties of (3-isocyanatophenyl) benzoate?
(3-isocyanatophenyl) benzoate has a molecular weight of 239.23 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isocyanatophenyl) benzoate is sourced from PubChem (CID 88772893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).