phenyl N-[3-(isocyanatomethyl)phenyl]carbamate

C15H12N2O3 — CID 71360487

IUPACphenyl N-[3-(isocyanatomethyl)phenyl]carbamate
SMILESO=C=NCc1cccc(NC(=O)Oc2ccccc2)c1
InChIInChI=1S/C15H12N2O3/c18-11-16-10-12-5-4-6-13(9-12)17-15(19)20-14-7-2-1-3-8-14/h1-9H,10H2,(H,17,19)
InChIKeyLCSZFOSZPDUSJH-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.13
Rot. Bonds4

About phenyl N-[3-(isocyanatomethyl)phenyl]carbamate

phenyl N-[3-(isocyanatomethyl)phenyl]carbamate (PubChem CID 71360487) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is phenyl N-[3-(isocyanatomethyl)phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[3-(isocyanatomethyl)phenyl]carbamate
PubChem CID71360487
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Namephenyl N-[3-(isocyanatomethyl)phenyl]carbamate
SMILESO=C=NCc1cccc(NC(=O)Oc2ccccc2)c1
InChIInChI=1S/C15H12N2O3/c18-11-16-10-12-5-4-6-13(9-12)17-15(19)20-14-7-2-1-3-8-14/h1-9H,10H2,(H,17,19)
InChIKeyLCSZFOSZPDUSJH-UHFFFAOYSA-N
XLogP3.13
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
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

ethene;[3-(isocyanatomethyl)phenyl]carbamic acid
CID 71439717
tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate
CID 117373443
phenyl N-[3-(methylaminomethyl)phenyl]carbamate
CID 43602480
[3-(isocyanatomethyl)phenyl] acetate
CID 22661222
[3-(phenoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105214
(4-acetamidophenyl) N-(3-ethylphenyl)carbamate
CID 3406901
phenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate
CID 60813714
phenyl N-phenoxycarbonylcarbamate
CID 11043392
[3-(propanoylamino)phenyl] N-phenylcarbamate
CID 57133762
ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate
CID 178164704
phenyl N-(3-methyl-4-phenoxyphenyl)carbamate
CID 139442804
phenyl N-(phenoxycarbonylamino)carbamate
CID 14365715

Frequently Asked Questions

What is the IUPAC name of phenyl N-[3-(isocyanatomethyl)phenyl]carbamate?
The IUPAC name of phenyl N-[3-(isocyanatomethyl)phenyl]carbamate (CID 71360487) is phenyl N-[3-(isocyanatomethyl)phenyl]carbamate.
What is the SMILES notation for phenyl N-[3-(isocyanatomethyl)phenyl]carbamate?
The canonical SMILES for phenyl N-[3-(isocyanatomethyl)phenyl]carbamate is O=C=NCc1cccc(NC(=O)Oc2ccccc2)c1.
What is the InChIKey of phenyl N-[3-(isocyanatomethyl)phenyl]carbamate?
The InChIKey is LCSZFOSZPDUSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-11-16-10-12-5-4-6-13(9-12)17-15(19)20-14-7-2-1-3-8-14/h1-9H,10H2,(H,17,19).
What are the key properties of phenyl N-[3-(isocyanatomethyl)phenyl]carbamate?
phenyl N-[3-(isocyanatomethyl)phenyl]carbamate has a molecular weight of 268.27 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[3-(isocyanatomethyl)phenyl]carbamate is sourced from PubChem (CID 71360487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).