(E)-5-imino-3-methylpent-3-en-2-one

C6H9NO — CID 90907601

IUPAC(E)-5-imino-3-methylpent-3-en-2-one
SMILES[H]/N=C/C=C(\C)C(C)=O
InChIInChI=1S/C6H9NO/c1-5(3-4-7)6(2)8/h3-4,7H,1-2H3/b5-3+,7-4+
InChIKeySBDJRSIOAUIWBK-HJIKTHEYSA-N
MW111.14 g/mol
LogP1.17
Rot. Bonds2

About (E)-5-imino-3-methylpent-3-en-2-one

(E)-5-imino-3-methylpent-3-en-2-one (PubChem CID 90907601) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (E)-5-imino-3-methylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-imino-3-methylpent-3-en-2-one
PubChem CID90907601
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(E)-5-imino-3-methylpent-3-en-2-one
SMILES[H]/N=C/C=C(\C)C(C)=O
InChIInChI=1S/C6H9NO/c1-5(3-4-7)6(2)8/h3-4,7H,1-2H3/b5-3+,7-4+
InChIKeySBDJRSIOAUIWBK-HJIKTHEYSA-N
XLogP1.17
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.17
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'}

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Related Compounds

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methyl (Z)-2-amino-4-iminobut-2-enoate
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3-N-ethylidenebut-2-ene-1,3-diimine
CID 91606958
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
(E)-5-methylhept-4-ene-2,3,6-trione
CID 6450443
(E)-4-imino-2-methanimidoyl-N-(2-oxopropyl)but-2-enamide
CID 178032883
hydron;(2E,4E,6E)-3-methylnona-2,4,6,8-tetraen-1-imine
CID 102008019
(E)-3-piperazin-1-ylbut-2-en-1-imine
CID 142245533
(Z)-5-imino-3,4-dimethylpent-3-en-2-one
CID 145478376
(Z)-3-methyl-4-oxopent-2-enethioic S-acid
CID 18944916
acetic acid;(13C)methanimidamide
CID 71309360

Frequently Asked Questions

What is the IUPAC name of (E)-5-imino-3-methylpent-3-en-2-one?
The IUPAC name of (E)-5-imino-3-methylpent-3-en-2-one (CID 90907601) is (E)-5-imino-3-methylpent-3-en-2-one.
What is the SMILES notation for (E)-5-imino-3-methylpent-3-en-2-one?
The canonical SMILES for (E)-5-imino-3-methylpent-3-en-2-one is [H]/N=C/C=C(\C)C(C)=O.
What is the InChIKey of (E)-5-imino-3-methylpent-3-en-2-one?
The InChIKey is SBDJRSIOAUIWBK-HJIKTHEYSA-N. The full InChI is InChI=1S/C6H9NO/c1-5(3-4-7)6(2)8/h3-4,7H,1-2H3/b5-3+,7-4+.
What are the key properties of (E)-5-imino-3-methylpent-3-en-2-one?
(E)-5-imino-3-methylpent-3-en-2-one has a molecular weight of 111.14 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-imino-3-methylpent-3-en-2-one is sourced from PubChem (CID 90907601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).