(Z)-2-methyliminohept-4-en-3-one

C8H13NO — CID 123385875

IUPAC(Z)-2-methyliminohept-4-en-3-one
SMILESCC/C=C\C(=O)/C(C)=N/C
InChIInChI=1S/C8H13NO/c1-4-5-6-8(10)7(2)9-3/h5-6H,4H2,1-3H3/b6-5-,9-7+
InChIKeyZWUWRZQCTJMBAZ-BZWSEGBZSA-N
MW139.20 g/mol
LogP1.61
Rot. Bonds3

About (Z)-2-methyliminohept-4-en-3-one

(Z)-2-methyliminohept-4-en-3-one (PubChem CID 123385875) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (Z)-2-methyliminohept-4-en-3-one.

Molecular Properties

Compound Name(Z)-2-methyliminohept-4-en-3-one
PubChem CID123385875
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(Z)-2-methyliminohept-4-en-3-one
SMILESCC/C=C\C(=O)/C(C)=N/C
InChIInChI=1S/C8H13NO/c1-4-5-6-8(10)7(2)9-3/h5-6H,4H2,1-3H3/b6-5-,9-7+
InChIKeyZWUWRZQCTJMBAZ-BZWSEGBZSA-N
XLogP1.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.61
H-Bond Donors ≤ 50
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

4-Ethyliminocyclohexa-2,5-dien-1-one
CID 22749398
2,3,6-Trimethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 57553800
6-methyl-2H-pyridin-5-one
CID 58784971
3-Methyl-5-methyliminohex-3-en-2-one
CID 59498255
6-Methyliminocyclohexa-2,4-dien-1-one
CID 85574243
7-Ethyl-2,6-dihydroazepin-5-one
CID 90999673
(Z)-3-methylidene-6-methyliminohept-4-en-2-one
CID 91407273
ethane;6-methyl-2H-pyridin-5-one
CID 91443223
(Z)-3-methyl-5-methyliminohept-2-en-4-one
CID 91610518
1-(2,3-Dihydropyridin-6-yl)ethanone
CID 121321845
(E)-5-methyliminohept-3-en-2-one
CID 123464330
(E)-4-methyl-2-methyliminohex-4-en-3-one
CID 123666831

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyliminohept-4-en-3-one?
The IUPAC name of (Z)-2-methyliminohept-4-en-3-one (CID 123385875) is (Z)-2-methyliminohept-4-en-3-one.
What is the SMILES notation for (Z)-2-methyliminohept-4-en-3-one?
The canonical SMILES for (Z)-2-methyliminohept-4-en-3-one is CC/C=C\C(=O)/C(C)=N/C.
What is the InChIKey of (Z)-2-methyliminohept-4-en-3-one?
The InChIKey is ZWUWRZQCTJMBAZ-BZWSEGBZSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-5-6-8(10)7(2)9-3/h5-6H,4H2,1-3H3/b6-5-,9-7+.
What are the key properties of (Z)-2-methyliminohept-4-en-3-one?
(Z)-2-methyliminohept-4-en-3-one has a molecular weight of 139.20 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyliminohept-4-en-3-one is sourced from PubChem (CID 123385875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).