benzyl N-(4-isocyanatophenyl)carbamate

C15H12N2O3 — CID 169355606

IUPACbenzyl N-(4-isocyanatophenyl)carbamate
SMILESO=C=Nc1ccc(NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C15H12N2O3/c18-11-16-13-6-8-14(9-7-13)17-15(19)20-10-12-4-2-1-3-5-12/h1-9H,10H2,(H,17,19)
InChIKeyYLMPRHGZJZJLAJ-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.40
Rot. Bonds4

About benzyl N-(4-isocyanatophenyl)carbamate

benzyl N-(4-isocyanatophenyl)carbamate (PubChem CID 169355606) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is benzyl N-(4-isocyanatophenyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-isocyanatophenyl)carbamate
PubChem CID169355606
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Namebenzyl N-(4-isocyanatophenyl)carbamate
SMILESO=C=Nc1ccc(NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C15H12N2O3/c18-11-16-13-6-8-14(9-7-13)17-15(19)20-10-12-4-2-1-3-5-12/h1-9H,10H2,(H,17,19)
InChIKeyYLMPRHGZJZJLAJ-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
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'}

Analyze benzyl N-(4-isocyanatophenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate
CID 169471719
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
N-(4-isocyanatophenyl)-3-phenylpropanamide
CID 169352700
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 20730777
molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 161029288
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
benzyl N-(3,5-dichloro-4-hydroxyphenyl)carbamate
CID 22048547
benzyl N-(4-prop-2-enoxyphenyl)carbamate
CID 4952532

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-isocyanatophenyl)carbamate?
The IUPAC name of benzyl N-(4-isocyanatophenyl)carbamate (CID 169355606) is benzyl N-(4-isocyanatophenyl)carbamate.
What is the SMILES notation for benzyl N-(4-isocyanatophenyl)carbamate?
The canonical SMILES for benzyl N-(4-isocyanatophenyl)carbamate is O=C=Nc1ccc(NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-(4-isocyanatophenyl)carbamate?
The InChIKey is YLMPRHGZJZJLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-11-16-13-6-8-14(9-7-13)17-15(19)20-10-12-4-2-1-3-5-12/h1-9H,10H2,(H,17,19).
What are the key properties of benzyl N-(4-isocyanatophenyl)carbamate?
benzyl N-(4-isocyanatophenyl)carbamate has a molecular weight of 268.27 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-isocyanatophenyl)carbamate is sourced from PubChem (CID 169355606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).