methyl N-(2-oxopropylidene)carbamate

C5H7NO3 — CID 163687623

IUPACmethyl N-(2-oxopropylidene)carbamate
SMILESCOC(=O)N=CC(C)=O
InChIInChI=1S/C5H7NO3/c1-4(7)3-6-5(8)9-2/h3H,1-2H3
InChIKeyJQEZYCUKSKNAJL-UHFFFAOYSA-N
MW129.11 g/mol
LogP0.41
Rot. Bonds1

About methyl N-(2-oxopropylidene)carbamate

methyl N-(2-oxopropylidene)carbamate (PubChem CID 163687623) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is methyl N-(2-oxopropylidene)carbamate.

Molecular Properties

Compound Namemethyl N-(2-oxopropylidene)carbamate
PubChem CID163687623
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Namemethyl N-(2-oxopropylidene)carbamate
SMILESCOC(=O)N=CC(C)=O
InChIInChI=1S/C5H7NO3/c1-4(7)3-6-5(8)9-2/h3H,1-2H3
InChIKeyJQEZYCUKSKNAJL-UHFFFAOYSA-N
XLogP0.41
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Oxobutylidenecarbamic acid
CID 123339890
N-(2-oxopropylidene)formamide
CID 143179516
ethyl (NE)-N-(2-oxopropylidene)carbamate
CID 45085682
ethyl N-(2-oxopropylidene)carbamate
CID 71440352

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-oxopropylidene)carbamate?
The IUPAC name of methyl N-(2-oxopropylidene)carbamate (CID 163687623) is methyl N-(2-oxopropylidene)carbamate.
What is the SMILES notation for methyl N-(2-oxopropylidene)carbamate?
The canonical SMILES for methyl N-(2-oxopropylidene)carbamate is COC(=O)N=CC(C)=O.
What is the InChIKey of methyl N-(2-oxopropylidene)carbamate?
The InChIKey is JQEZYCUKSKNAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3/c1-4(7)3-6-5(8)9-2/h3H,1-2H3.
What are the key properties of methyl N-(2-oxopropylidene)carbamate?
methyl N-(2-oxopropylidene)carbamate has a molecular weight of 129.11 g/mol, XLogP of 0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-oxopropylidene)carbamate is sourced from PubChem (CID 163687623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).