benzyl N-(oxomethylidene)carbamate

C9H7NO3 — CID 11745168

IUPACbenzyl N-(oxomethylidene)carbamate
SMILESO=C=NC(=O)OCc1ccccc1
InChIInChI=1S/C9H7NO3/c11-7-10-9(12)13-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyDPLPYEOVMXECQX-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.66
Rot. Bonds2

About benzyl N-(oxomethylidene)carbamate

benzyl N-(oxomethylidene)carbamate (PubChem CID 11745168) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is benzyl N-(oxomethylidene)carbamate.

Molecular Properties

Compound Namebenzyl N-(oxomethylidene)carbamate
PubChem CID11745168
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Namebenzyl N-(oxomethylidene)carbamate
SMILESO=C=NC(=O)OCc1ccccc1
InChIInChI=1S/C9H7NO3/c11-7-10-9(12)13-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyDPLPYEOVMXECQX-UHFFFAOYSA-N
XLogP1.66
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(oxomethylidene)carbamate?
The IUPAC name of benzyl N-(oxomethylidene)carbamate (CID 11745168) is benzyl N-(oxomethylidene)carbamate.
What is the SMILES notation for benzyl N-(oxomethylidene)carbamate?
The canonical SMILES for benzyl N-(oxomethylidene)carbamate is O=C=NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(oxomethylidene)carbamate?
The InChIKey is DPLPYEOVMXECQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-7-10-9(12)13-6-8-4-2-1-3-5-8/h1-5H,6H2.
What are the key properties of benzyl N-(oxomethylidene)carbamate?
benzyl N-(oxomethylidene)carbamate has a molecular weight of 177.16 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(oxomethylidene)carbamate is sourced from PubChem (CID 11745168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).