ethane;3-iminopent-4-en-2-one

C7H13NO — CID 145294770

IUPACethane;3-iminopent-4-en-2-one
SMILESCC.[H]/N=C(\C=C)C(C)=O
InChIInChI=1S/C5H7NO.C2H6/c1-3-5(6)4(2)7;1-2/h3,6H,1H2,2H3;1-2H3/b6-5+;
InChIKeyONFLHBXAGXKHBK-IPZCTEOASA-N
MW127.19 g/mol
LogP1.81
Rot. Bonds2

About ethane;3-iminopent-4-en-2-one

ethane;3-iminopent-4-en-2-one (PubChem CID 145294770) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is ethane;3-iminopent-4-en-2-one.

Molecular Properties

Compound Nameethane;3-iminopent-4-en-2-one
PubChem CID145294770
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Nameethane;3-iminopent-4-en-2-one
SMILESCC.[H]/N=C(\C=C)C(C)=O
InChIInChI=1S/C5H7NO.C2H6/c1-3-5(6)4(2)7;1-2/h3,6H,1H2,2H3;1-2H3/b6-5+;
InChIKeyONFLHBXAGXKHBK-IPZCTEOASA-N
XLogP1.81
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Malonyl-bis-ethyleneimine
CID 129818723
3-Diazopent-4-en-2-one
CID 72740509
2-Iminohept-6-en-3-one
CID 123621862
4-Iminohex-5-en-2-one
CID 123981827
3-Iminopent-4-en-2-one
CID 124026472
4-Iminohex-5-en-3-one
CID 124031999
4-Iminohex-1-en-3-one
CID 141220668
(4Z)-3-iminohepta-4,6-dien-2-one
CID 141825401
3-Methyliminopent-4-en-2-one
CID 143225458
4-Iminopent-1-en-3-one
CID 144217503
(3E)-3-(methylidenehydrazinylidene)pent-4-en-2-one
CID 145273493
Ethene;3-iminopent-4-en-2-one
CID 156729474

Frequently Asked Questions

What is the IUPAC name of ethane;3-iminopent-4-en-2-one?
The IUPAC name of ethane;3-iminopent-4-en-2-one (CID 145294770) is ethane;3-iminopent-4-en-2-one.
What is the SMILES notation for ethane;3-iminopent-4-en-2-one?
The canonical SMILES for ethane;3-iminopent-4-en-2-one is CC.[H]/N=C(\C=C)C(C)=O.
What is the InChIKey of ethane;3-iminopent-4-en-2-one?
The InChIKey is ONFLHBXAGXKHBK-IPZCTEOASA-N. The full InChI is InChI=1S/C5H7NO.C2H6/c1-3-5(6)4(2)7;1-2/h3,6H,1H2,2H3;1-2H3/b6-5+;.
What are the key properties of ethane;3-iminopent-4-en-2-one?
ethane;3-iminopent-4-en-2-one has a molecular weight of 127.19 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-iminopent-4-en-2-one is sourced from PubChem (CID 145294770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).