3-ethylidene-1-iminohept-4-en-2-one

C9H13NO — CID 123839857

IUPAC3-ethylidene-1-iminohept-4-en-2-one
SMILES[H]/N=C/C(=O)C(C=CCC)=CC
InChIInChI=1S/C9H13NO/c1-3-5-6-8(4-2)9(11)7-10/h4-7,10H,3H2,1-2H3/b6-5?,8-4?,10-7+
InChIKeyRKALZVQETXBTOE-WVNNCQJGSA-N
MW151.21 g/mol
LogP2.12
Rot. Bonds4

About 3-ethylidene-1-iminohept-4-en-2-one

3-ethylidene-1-iminohept-4-en-2-one (PubChem CID 123839857) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-ethylidene-1-iminohept-4-en-2-one.

Molecular Properties

Compound Name3-ethylidene-1-iminohept-4-en-2-one
PubChem CID123839857
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-ethylidene-1-iminohept-4-en-2-one
SMILES[H]/N=C/C(=O)C(C=CCC)=CC
InChIInChI=1S/C9H13NO/c1-3-5-6-8(4-2)9(11)7-10/h4-7,10H,3H2,1-2H3/b6-5?,8-4?,10-7+
InChIKeyRKALZVQETXBTOE-WVNNCQJGSA-N
XLogP2.12
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-Methanimidoylcyclohexa-2,4-dien-1-one
CID 20454087
(4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one
CID 89171237
(3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one
CID 89359215
(E)-3-ethenyl-5-ethyliminopent-3-en-2-one
CID 89374290
(3E,5Z)-3-[(E)-hydroxyiminomethyl]hepta-3,5-dien-2-one
CID 89502431
3-Ethenyl-5-iminopent-3-en-2-one
CID 91370659
1-[2-(2-Methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone
CID 91414705
(4Z,6Z)-4-methanimidoylocta-4,6-dien-2-one
CID 117810351
(3E,5Z)-7-imino-5-methylhepta-3,5-dien-2-one
CID 118396571
(3E,5Z)-3-methanimidoylhepta-3,5-dien-2-one
CID 118491792
(3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one
CID 118500797
(Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one
CID 118964214

Frequently Asked Questions

What is the IUPAC name of 3-ethylidene-1-iminohept-4-en-2-one?
The IUPAC name of 3-ethylidene-1-iminohept-4-en-2-one (CID 123839857) is 3-ethylidene-1-iminohept-4-en-2-one.
What is the SMILES notation for 3-ethylidene-1-iminohept-4-en-2-one?
The canonical SMILES for 3-ethylidene-1-iminohept-4-en-2-one is [H]/N=C/C(=O)C(C=CCC)=CC.
What is the InChIKey of 3-ethylidene-1-iminohept-4-en-2-one?
The InChIKey is RKALZVQETXBTOE-WVNNCQJGSA-N. The full InChI is InChI=1S/C9H13NO/c1-3-5-6-8(4-2)9(11)7-10/h4-7,10H,3H2,1-2H3/b6-5?,8-4?,10-7+.
What are the key properties of 3-ethylidene-1-iminohept-4-en-2-one?
3-ethylidene-1-iminohept-4-en-2-one has a molecular weight of 151.21 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylidene-1-iminohept-4-en-2-one is sourced from PubChem (CID 123839857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).