5-ethenyl-1-iminohept-5-en-2-one

C9H13NO — CID 123378574

IUPAC5-ethenyl-1-iminohept-5-en-2-one
SMILES[H]/N=C/C(=O)CCC(C=C)=CC
InChIInChI=1S/C9H13NO/c1-3-8(4-2)5-6-9(11)7-10/h3-4,7,10H,1,5-6H2,2H3/b8-4?,10-7+
InChIKeyHWHCLMDQQGBSEP-YSQWNSQISA-N
MW151.21 g/mol
LogP2.12
Rot. Bonds5

About 5-ethenyl-1-iminohept-5-en-2-one

5-ethenyl-1-iminohept-5-en-2-one (PubChem CID 123378574) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 5-ethenyl-1-iminohept-5-en-2-one.

Molecular Properties

Compound Name5-ethenyl-1-iminohept-5-en-2-one
PubChem CID123378574
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name5-ethenyl-1-iminohept-5-en-2-one
SMILES[H]/N=C/C(=O)CCC(C=C)=CC
InChIInChI=1S/C9H13NO/c1-3-8(4-2)5-6-9(11)7-10/h3-4,7,10H,1,5-6H2,2H3/b8-4?,10-7+
InChIKeyHWHCLMDQQGBSEP-YSQWNSQISA-N
XLogP2.12
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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
8-Chloro-1-iminodeca-7,9-dien-3-one
CID 123240404
10-Imino-7-methyldeca-1,6-dien-5-one
CID 123321527
1-Iminohept-5-en-2-one
CID 123560377
8-Chloro-2-methanimidoyldeca-1,7,9-trien-3-one
CID 123698294
10-Imino-6-methyldec-5-en-4-one
CID 123802589
3-Ethylidene-1-iminohept-4-en-2-one
CID 123839857
(4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one
CID 123915265
(5Z,6Z)-5-ethylidene-1-iminonona-6,8-dien-2-one
CID 130369909
(Z,4Z)-4-(2-iminoethylidene)hept-5-en-2-one
CID 135177397
(Z)-4-ethenyl-6-iminohex-4-en-2-one
CID 141825493

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1-iminohept-5-en-2-one?
The IUPAC name of 5-ethenyl-1-iminohept-5-en-2-one (CID 123378574) is 5-ethenyl-1-iminohept-5-en-2-one.
What is the SMILES notation for 5-ethenyl-1-iminohept-5-en-2-one?
The canonical SMILES for 5-ethenyl-1-iminohept-5-en-2-one is [H]/N=C/C(=O)CCC(C=C)=CC.
What is the InChIKey of 5-ethenyl-1-iminohept-5-en-2-one?
The InChIKey is HWHCLMDQQGBSEP-YSQWNSQISA-N. The full InChI is InChI=1S/C9H13NO/c1-3-8(4-2)5-6-9(11)7-10/h3-4,7,10H,1,5-6H2,2H3/b8-4?,10-7+.
What are the key properties of 5-ethenyl-1-iminohept-5-en-2-one?
5-ethenyl-1-iminohept-5-en-2-one has a molecular weight of 151.21 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1-iminohept-5-en-2-one is sourced from PubChem (CID 123378574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).