3-but-2-enylidene-5-iminohexane-2,4-dione

C10H13NO2 — CID 123328689

IUPAC3-but-2-enylidene-5-iminohexane-2,4-dione
SMILES[H]/N=C(\C)C(=O)C(=CC=CC)C(C)=O
InChIInChI=1S/C10H13NO2/c1-4-5-6-9(8(3)12)10(13)7(2)11/h4-6,11H,1-3H3/b5-4?,9-6?,11-7+
InChIKeyZPAVQQSFVNFPCY-OGKNHGPUSA-N
MW179.22 g/mol
LogP1.69
Rot. Bonds4

About 3-but-2-enylidene-5-iminohexane-2,4-dione

3-but-2-enylidene-5-iminohexane-2,4-dione (PubChem CID 123328689) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-but-2-enylidene-5-iminohexane-2,4-dione.

Molecular Properties

Compound Name3-but-2-enylidene-5-iminohexane-2,4-dione
PubChem CID123328689
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-but-2-enylidene-5-iminohexane-2,4-dione
SMILES[H]/N=C(\C)C(=O)C(=CC=CC)C(C)=O
InChIInChI=1S/C10H13NO2/c1-4-5-6-9(8(3)12)10(13)7(2)11/h4-6,11H,1-3H3/b5-4?,9-6?,11-7+
InChIKeyZPAVQQSFVNFPCY-OGKNHGPUSA-N
XLogP1.69
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-(6-Iminocyclohexa-1,3-dien-1-yl)ethanone
CID 134843797
2-Ethylidene-5-iminocyclohexane-1,4-dione
CID 90860502
1-[(4Z,6Z)-8-iminocycloocta-1,4,6-trien-1-yl]ethanone
CID 91105970
(5Z)-3-iminonona-5,7,8-trien-4-one
CID 91220623
(5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one
CID 123220309
(7E)-9-imino-7-methyl-4,6-dimethylidenedeca-2,7-dien-5-one
CID 123368774
1-(4-Imino-2,6-dimethylcyclohexa-1,5-dien-1-yl)ethanone
CID 123555746
(E)-2-iminonon-7-ene-3,6-dione
CID 123712216
4-imino-2-[(2E)-2-prop-2-enylhexa-2,4-dienyl]cyclopent-2-en-1-one
CID 123775770
2-Imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one
CID 123834234
3-Ethylidene-5-iminohexane-2,4-dione
CID 123872207
5-Ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one
CID 123947533

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enylidene-5-iminohexane-2,4-dione?
The IUPAC name of 3-but-2-enylidene-5-iminohexane-2,4-dione (CID 123328689) is 3-but-2-enylidene-5-iminohexane-2,4-dione.
What is the SMILES notation for 3-but-2-enylidene-5-iminohexane-2,4-dione?
The canonical SMILES for 3-but-2-enylidene-5-iminohexane-2,4-dione is [H]/N=C(\C)C(=O)C(=CC=CC)C(C)=O.
What is the InChIKey of 3-but-2-enylidene-5-iminohexane-2,4-dione?
The InChIKey is ZPAVQQSFVNFPCY-OGKNHGPUSA-N. The full InChI is InChI=1S/C10H13NO2/c1-4-5-6-9(8(3)12)10(13)7(2)11/h4-6,11H,1-3H3/b5-4?,9-6?,11-7+.
What are the key properties of 3-but-2-enylidene-5-iminohexane-2,4-dione?
3-but-2-enylidene-5-iminohexane-2,4-dione has a molecular weight of 179.22 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enylidene-5-iminohexane-2,4-dione is sourced from PubChem (CID 123328689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).