(E)-1-(dimethylamino)-6-methyliminohept-2-en-4-one

C10H18N2O — CID 146703904

IUPAC(E)-1-(dimethylamino)-6-methyliminohept-2-en-4-one
SMILESC/N=C(\C)CC(=O)/C=C/CN(C)C
InChIInChI=1S/C10H18N2O/c1-9(11-2)8-10(13)6-5-7-12(3)4/h5-6H,7-8H2,1-4H3/b6-5+,11-9+
InChIKeyQWZYDWZPJKDYCI-ZMLXFWSASA-N
MW182.27 g/mol
LogP1.15
Rot. Bonds5

About (E)-1-(dimethylamino)-6-methyliminohept-2-en-4-one

(E)-1-(dimethylamino)-6-methyliminohept-2-en-4-one (PubChem CID 146703904) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is (E)-1-(dimethylamino)-6-methyliminohept-2-en-4-one.

Molecular Properties

Compound Name(E)-1-(dimethylamino)-6-methyliminohept-2-en-4-one
PubChem CID146703904
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name(E)-1-(dimethylamino)-6-methyliminohept-2-en-4-one
SMILESC/N=C(\C)CC(=O)/C=C/CN(C)C
InChIInChI=1S/C10H18N2O/c1-9(11-2)8-10(13)6-5-7-12(3)4/h5-6H,7-8H2,1-4H3/b6-5+,11-9+
InChIKeyQWZYDWZPJKDYCI-ZMLXFWSASA-N
XLogP1.15
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.15
H-Bond Donors ≤ 50
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

7-Ethyl-2,6-dihydroazepin-5-one
CID 90999673
ethane;6-methyl-2H-pyridin-5-one
CID 91443223
(Z)-5-ethylimino-3-methylhept-2-en-4-one
CID 91558890

Frequently Asked Questions

What is the IUPAC name of (E)-1-(dimethylamino)-6-methyliminohept-2-en-4-one?
The IUPAC name of (E)-1-(dimethylamino)-6-methyliminohept-2-en-4-one (CID 146703904) is (E)-1-(dimethylamino)-6-methyliminohept-2-en-4-one.
What is the SMILES notation for (E)-1-(dimethylamino)-6-methyliminohept-2-en-4-one?
The canonical SMILES for (E)-1-(dimethylamino)-6-methyliminohept-2-en-4-one is C/N=C(\C)CC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-1-(dimethylamino)-6-methyliminohept-2-en-4-one?
The InChIKey is QWZYDWZPJKDYCI-ZMLXFWSASA-N. The full InChI is InChI=1S/C10H18N2O/c1-9(11-2)8-10(13)6-5-7-12(3)4/h5-6H,7-8H2,1-4H3/b6-5+,11-9+.
What are the key properties of (E)-1-(dimethylamino)-6-methyliminohept-2-en-4-one?
(E)-1-(dimethylamino)-6-methyliminohept-2-en-4-one has a molecular weight of 182.27 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(dimethylamino)-6-methyliminohept-2-en-4-one is sourced from PubChem (CID 146703904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).