N-butyl-2-oxo-1,3-dioxole-4-carboxamide

C8H11NO4 — CID 141421527

IUPACN-butyl-2-oxo-1,3-dioxole-4-carboxamide
SMILESCCCCNC(=O)c1coc(=O)o1
InChIInChI=1S/C8H11NO4/c1-2-3-4-9-7(10)6-5-12-8(11)13-6/h5H,2-4H2,1H3,(H,9,10)
InChIKeyNFASMNLXOFWUBV-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.76
Rot. Bonds4

About N-butyl-2-oxo-1,3-dioxole-4-carboxamide

N-butyl-2-oxo-1,3-dioxole-4-carboxamide (PubChem CID 141421527) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is N-butyl-2-oxo-1,3-dioxole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-oxo-1,3-dioxole-4-carboxamide
PubChem CID141421527
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC NameN-butyl-2-oxo-1,3-dioxole-4-carboxamide
SMILESCCCCNC(=O)c1coc(=O)o1
InChIInChI=1S/C8H11NO4/c1-2-3-4-9-7(10)6-5-12-8(11)13-6/h5H,2-4H2,1H3,(H,9,10)
InChIKeyNFASMNLXOFWUBV-UHFFFAOYSA-N
XLogP0.76
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-2-oxo-1,3-dioxole-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-oxo-1,3-dioxole-4-carboxamide?
The IUPAC name of N-butyl-2-oxo-1,3-dioxole-4-carboxamide (CID 141421527) is N-butyl-2-oxo-1,3-dioxole-4-carboxamide.
What is the SMILES notation for N-butyl-2-oxo-1,3-dioxole-4-carboxamide?
The canonical SMILES for N-butyl-2-oxo-1,3-dioxole-4-carboxamide is CCCCNC(=O)c1coc(=O)o1.
What is the InChIKey of N-butyl-2-oxo-1,3-dioxole-4-carboxamide?
The InChIKey is NFASMNLXOFWUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-2-3-4-9-7(10)6-5-12-8(11)13-6/h5H,2-4H2,1H3,(H,9,10).
What are the key properties of N-butyl-2-oxo-1,3-dioxole-4-carboxamide?
N-butyl-2-oxo-1,3-dioxole-4-carboxamide has a molecular weight of 185.18 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-oxo-1,3-dioxole-4-carboxamide is sourced from PubChem (CID 141421527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).