(E)-5-imino-6-methyl-3-propanimidoylhept-3-en-2-one

C11H18N2O — CID 145187962

IUPAC(E)-5-imino-6-methyl-3-propanimidoylhept-3-en-2-one
SMILES[H]/N=C(CC)/C(=C\C(=N\[H])C(C)C)C(C)=O
InChIInChI=1S/C11H18N2O/c1-5-10(12)9(8(4)14)6-11(13)7(2)3/h6-7,12-13H,5H2,1-4H3/b9-6-,12-10+,13-11-
InChIKeyVMICUODMTVHNEW-DKCWIELKSA-N
MW194.28 g/mol
LogP2.61
Rot. Bonds5

About (E)-5-imino-6-methyl-3-propanimidoylhept-3-en-2-one

(E)-5-imino-6-methyl-3-propanimidoylhept-3-en-2-one (PubChem CID 145187962) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is (E)-5-imino-6-methyl-3-propanimidoylhept-3-en-2-one.

Molecular Properties

Compound Name(E)-5-imino-6-methyl-3-propanimidoylhept-3-en-2-one
PubChem CID145187962
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name(E)-5-imino-6-methyl-3-propanimidoylhept-3-en-2-one
SMILES[H]/N=C(CC)/C(=C\C(=N\[H])C(C)C)C(C)=O
InChIInChI=1S/C11H18N2O/c1-5-10(12)9(8(4)14)6-11(13)7(2)3/h6-7,12-13H,5H2,1-4H3/b9-6-,12-10+,13-11-
InChIKeyVMICUODMTVHNEW-DKCWIELKSA-N
XLogP2.61
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2,6-Diisopropyl-4-iminocyclohexa-2,5-dien-1-one
CID 129747366
4-Imino-2,6-dimethylcyclohex-2-en-1-one
CID 178244250
2,3-Diethyl-4-iminocyclohexa-2,5-dien-1-one
CID 54009764
4,6-Diimino-3,5-dimethylcyclohex-2-en-1-one
CID 57207871
(E)-2-imino-4-propan-2-yloct-4-en-3-one
CID 91087920
(Z,5E)-5-ethylidene-6-imino-3-methyldec-7-en-4-one
CID 91262997
(5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one
CID 123220309
(E)-5-imino-3,6-dimethyloct-3-en-2-one
CID 123527531
(E)-6,7-diimino-3,4-dimethyloct-4-en-2-one
CID 123547676
2-Imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one
CID 123834234
3-Ethylidene-5-iminohexane-2,4-dione
CID 123872207
4-(2,6-Diiminoheptan-4-ylidene)cyclohex-2-en-1-one
CID 123982835

Frequently Asked Questions

What is the IUPAC name of (E)-5-imino-6-methyl-3-propanimidoylhept-3-en-2-one?
The IUPAC name of (E)-5-imino-6-methyl-3-propanimidoylhept-3-en-2-one (CID 145187962) is (E)-5-imino-6-methyl-3-propanimidoylhept-3-en-2-one.
What is the SMILES notation for (E)-5-imino-6-methyl-3-propanimidoylhept-3-en-2-one?
The canonical SMILES for (E)-5-imino-6-methyl-3-propanimidoylhept-3-en-2-one is [H]/N=C(CC)/C(=C\C(=N\[H])C(C)C)C(C)=O.
What is the InChIKey of (E)-5-imino-6-methyl-3-propanimidoylhept-3-en-2-one?
The InChIKey is VMICUODMTVHNEW-DKCWIELKSA-N. The full InChI is InChI=1S/C11H18N2O/c1-5-10(12)9(8(4)14)6-11(13)7(2)3/h6-7,12-13H,5H2,1-4H3/b9-6-,12-10+,13-11-.
What are the key properties of (E)-5-imino-6-methyl-3-propanimidoylhept-3-en-2-one?
(E)-5-imino-6-methyl-3-propanimidoylhept-3-en-2-one has a molecular weight of 194.28 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-imino-6-methyl-3-propanimidoylhept-3-en-2-one is sourced from PubChem (CID 145187962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).