(E)-5-iminohept-2-en-4-one

C7H11NO — CID 123461614

IUPAC(E)-5-iminohept-2-en-4-one
SMILES[H]/N=C(\CC)C(=O)/C=C/C
InChIInChI=1S/C7H11NO/c1-3-5-7(9)6(8)4-2/h3,5,8H,4H2,1-2H3/b5-3+,8-6+
InChIKeyZRTDZOQADQKYAH-QFXXITGJSA-N
MW125.17 g/mol
LogP1.56
Rot. Bonds3

About (E)-5-iminohept-2-en-4-one

(E)-5-iminohept-2-en-4-one (PubChem CID 123461614) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (E)-5-iminohept-2-en-4-one.

Molecular Properties

Compound Name(E)-5-iminohept-2-en-4-one
PubChem CID123461614
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(E)-5-iminohept-2-en-4-one
SMILES[H]/N=C(\CC)C(=O)/C=C/C
InChIInChI=1S/C7H11NO/c1-3-5-7(9)6(8)4-2/h3,5,8H,4H2,1-2H3/b5-3+,8-6+
InChIKeyZRTDZOQADQKYAH-QFXXITGJSA-N
XLogP1.56
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.56
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,2-Benzoquinonimine
CID 57115097
Imino-2-cyclohexenone
CID 124028064
2-Ethyl-benzoquinone imine
CID 132277171
2,3-Diethyl-4-iminocyclohexa-2,5-dien-1-one
CID 54009764
6-Iminocyclohex-2-en-1-one
CID 57109028
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
(E)-2-iminonon-7-ene-3,6-dione
CID 123712216
1-(3-Iminocyclohexa-1,4-dien-1-yl)ethanone
CID 136918432
4-Iminohex-1-en-3-one
CID 141220668
6-Imino-4-methylcyclohex-2-en-1-one
CID 141973081

Frequently Asked Questions

What is the IUPAC name of (E)-5-iminohept-2-en-4-one?
The IUPAC name of (E)-5-iminohept-2-en-4-one (CID 123461614) is (E)-5-iminohept-2-en-4-one.
What is the SMILES notation for (E)-5-iminohept-2-en-4-one?
The canonical SMILES for (E)-5-iminohept-2-en-4-one is [H]/N=C(\CC)C(=O)/C=C/C.
What is the InChIKey of (E)-5-iminohept-2-en-4-one?
The InChIKey is ZRTDZOQADQKYAH-QFXXITGJSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-5-7(9)6(8)4-2/h3,5,8H,4H2,1-2H3/b5-3+,8-6+.
What are the key properties of (E)-5-iminohept-2-en-4-one?
(E)-5-iminohept-2-en-4-one has a molecular weight of 125.17 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-iminohept-2-en-4-one is sourced from PubChem (CID 123461614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).