methyl N-(2-methyl-3-oxobutylidene)carbamate

C7H11NO3 — CID 91500016

IUPACmethyl N-(2-methyl-3-oxobutylidene)carbamate
SMILESCOC(=O)N=CC(C)C(C)=O
InChIInChI=1S/C7H11NO3/c1-5(6(2)9)4-8-7(10)11-3/h4-5H,1-3H3
InChIKeyHVNXIBBKEMUEMW-UHFFFAOYSA-N
MW157.17 g/mol
LogP1.05
Rot. Bonds2

About methyl N-(2-methyl-3-oxobutylidene)carbamate

methyl N-(2-methyl-3-oxobutylidene)carbamate (PubChem CID 91500016) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl N-(2-methyl-3-oxobutylidene)carbamate.

Molecular Properties

Compound Namemethyl N-(2-methyl-3-oxobutylidene)carbamate
PubChem CID91500016
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl N-(2-methyl-3-oxobutylidene)carbamate
SMILESCOC(=O)N=CC(C)C(C)=O
InChIInChI=1S/C7H11NO3/c1-5(6(2)9)4-8-7(10)11-3/h4-5H,1-3H3
InChIKeyHVNXIBBKEMUEMW-UHFFFAOYSA-N
XLogP1.05
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2-methyl-3-oxobutylidene)carbamate?
The IUPAC name of methyl N-(2-methyl-3-oxobutylidene)carbamate (CID 91500016) is methyl N-(2-methyl-3-oxobutylidene)carbamate.
What is the SMILES notation for methyl N-(2-methyl-3-oxobutylidene)carbamate?
The canonical SMILES for methyl N-(2-methyl-3-oxobutylidene)carbamate is COC(=O)N=CC(C)C(C)=O.
What is the InChIKey of methyl N-(2-methyl-3-oxobutylidene)carbamate?
The InChIKey is HVNXIBBKEMUEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-5(6(2)9)4-8-7(10)11-3/h4-5H,1-3H3.
What are the key properties of methyl N-(2-methyl-3-oxobutylidene)carbamate?
methyl N-(2-methyl-3-oxobutylidene)carbamate has a molecular weight of 157.17 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-methyl-3-oxobutylidene)carbamate is sourced from PubChem (CID 91500016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).