ethane;N-prop-2-enylformamide

C6H13NO — CID 143349822

IUPACethane;N-prop-2-enylformamide
SMILESC=CCNC=O.CC
InChIInChI=1S/C4H7NO.C2H6/c1-2-3-5-4-6;1-2/h2,4H,1,3H2,(H,5,6);1-2H3
InChIKeyJPJIYJKGAQJKRD-UHFFFAOYSA-N
MW115.18 g/mol
LogP0.94
Rot. Bonds3

About ethane;N-prop-2-enylformamide

ethane;N-prop-2-enylformamide (PubChem CID 143349822) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is ethane;N-prop-2-enylformamide.

Molecular Properties

Compound Nameethane;N-prop-2-enylformamide
PubChem CID143349822
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Nameethane;N-prop-2-enylformamide
SMILESC=CCNC=O.CC
InChIInChI=1S/C4H7NO.C2H6/c1-2-3-5-4-6;1-2/h2,4H,1,3H2,(H,5,6);1-2H3
InChIKeyJPJIYJKGAQJKRD-UHFFFAOYSA-N
XLogP0.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-prop-2-enylformamide?
The IUPAC name of ethane;N-prop-2-enylformamide (CID 143349822) is ethane;N-prop-2-enylformamide.
What is the SMILES notation for ethane;N-prop-2-enylformamide?
The canonical SMILES for ethane;N-prop-2-enylformamide is C=CCNC=O.CC.
What is the InChIKey of ethane;N-prop-2-enylformamide?
The InChIKey is JPJIYJKGAQJKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C2H6/c1-2-3-5-4-6;1-2/h2,4H,1,3H2,(H,5,6);1-2H3.
What are the key properties of ethane;N-prop-2-enylformamide?
ethane;N-prop-2-enylformamide has a molecular weight of 115.18 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-prop-2-enylformamide is sourced from PubChem (CID 143349822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).