N-but-3-enyl-N-methyl-3-oxocyclohexene-1-carboxamide

C12H17NO2 — CID 11031026

IUPACN-but-3-enyl-N-methyl-3-oxocyclohexene-1-carboxamide
SMILESC=CCCN(C)C(=O)C1=CC(=O)CCC1
InChIInChI=1S/C12H17NO2/c1-3-4-8-13(2)12(15)10-6-5-7-11(14)9-10/h3,9H,1,4-8H2,2H3
InChIKeyCJOLQTDKUXQJPK-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.70
Rot. Bonds4

About N-but-3-enyl-N-methyl-3-oxocyclohexene-1-carboxamide

N-but-3-enyl-N-methyl-3-oxocyclohexene-1-carboxamide (PubChem CID 11031026) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is N-but-3-enyl-N-methyl-3-oxocyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-but-3-enyl-N-methyl-3-oxocyclohexene-1-carboxamide
PubChem CID11031026
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC NameN-but-3-enyl-N-methyl-3-oxocyclohexene-1-carboxamide
SMILESC=CCCN(C)C(=O)C1=CC(=O)CCC1
InChIInChI=1S/C12H17NO2/c1-3-4-8-13(2)12(15)10-6-5-7-11(14)9-10/h3,9H,1,4-8H2,2H3
InChIKeyCJOLQTDKUXQJPK-UHFFFAOYSA-N
XLogP1.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-N-methyl-3-oxocyclohexene-1-carboxamide?
The IUPAC name of N-but-3-enyl-N-methyl-3-oxocyclohexene-1-carboxamide (CID 11031026) is N-but-3-enyl-N-methyl-3-oxocyclohexene-1-carboxamide.
What is the SMILES notation for N-but-3-enyl-N-methyl-3-oxocyclohexene-1-carboxamide?
The canonical SMILES for N-but-3-enyl-N-methyl-3-oxocyclohexene-1-carboxamide is C=CCCN(C)C(=O)C1=CC(=O)CCC1.
What is the InChIKey of N-but-3-enyl-N-methyl-3-oxocyclohexene-1-carboxamide?
The InChIKey is CJOLQTDKUXQJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-4-8-13(2)12(15)10-6-5-7-11(14)9-10/h3,9H,1,4-8H2,2H3.
What are the key properties of N-but-3-enyl-N-methyl-3-oxocyclohexene-1-carboxamide?
N-but-3-enyl-N-methyl-3-oxocyclohexene-1-carboxamide has a molecular weight of 207.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-N-methyl-3-oxocyclohexene-1-carboxamide is sourced from PubChem (CID 11031026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).