3-imino-2-(2-methylprop-2-enylideneamino)hept-1-en-4-one

C11H16N2O — CID 123552704

IUPAC3-imino-2-(2-methylprop-2-enylideneamino)hept-1-en-4-one
SMILES[H]/N=C(/C(=C)/N=C/C(=C)C)C(=O)CCC
InChIInChI=1S/C11H16N2O/c1-5-6-10(14)11(12)9(4)13-7-8(2)3/h7,12H,2,4-6H2,1,3H3/b12-11-,13-7+
InChIKeyTXGXPXVTBSGRHW-CGOMRYJBSA-N
MW192.26 g/mol
LogP2.54
Rot. Bonds6

About 3-imino-2-(2-methylprop-2-enylideneamino)hept-1-en-4-one

3-imino-2-(2-methylprop-2-enylideneamino)hept-1-en-4-one (PubChem CID 123552704) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-imino-2-(2-methylprop-2-enylideneamino)hept-1-en-4-one.

Molecular Properties

Compound Name3-imino-2-(2-methylprop-2-enylideneamino)hept-1-en-4-one
PubChem CID123552704
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name3-imino-2-(2-methylprop-2-enylideneamino)hept-1-en-4-one
SMILES[H]/N=C(/C(=C)/N=C/C(=C)C)C(=O)CCC
InChIInChI=1S/C11H16N2O/c1-5-6-10(14)11(12)9(4)13-7-8(2)3/h7,12H,2,4-6H2,1,3H3/b12-11-,13-7+
InChIKeyTXGXPXVTBSGRHW-CGOMRYJBSA-N
XLogP2.54
TPSA53.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5,7-dimethylocta-5,7-dien-4-imine
CID 135190093
2-imino-1-(4-phenylphenyl)hexane-1,3-dione
CID 123907711
2-N-ethyl-4-methylpent-4-ene-2,3-diimine
CID 123769443
2-methyl-N-prop-1-en-2-ylprop-2-en-1-imine
CID 89323000
N-[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]acetamide
CID 138703081
gadolinium;hexane-2,3-dione
CID 87787502
N-[(Z)-hept-2-en-2-yl]-2-methylprop-2-en-1-imine
CID 167041258
ethane;N-prop-2-enylidenebutanimidamide
CID 170581268
1-hydroxy-3-iminohexan-2-one
CID 146743170
2-iminoheptan-4-one
CID 54339625
1-(dimethylamino)-2-methylhex-1-en-3-one
CID 71321617
2-iminopentan-3-one;methanol
CID 144635571

Frequently Asked Questions

What is the IUPAC name of 3-imino-2-(2-methylprop-2-enylideneamino)hept-1-en-4-one?
The IUPAC name of 3-imino-2-(2-methylprop-2-enylideneamino)hept-1-en-4-one (CID 123552704) is 3-imino-2-(2-methylprop-2-enylideneamino)hept-1-en-4-one.
What is the SMILES notation for 3-imino-2-(2-methylprop-2-enylideneamino)hept-1-en-4-one?
The canonical SMILES for 3-imino-2-(2-methylprop-2-enylideneamino)hept-1-en-4-one is [H]/N=C(/C(=C)/N=C/C(=C)C)C(=O)CCC.
What is the InChIKey of 3-imino-2-(2-methylprop-2-enylideneamino)hept-1-en-4-one?
The InChIKey is TXGXPXVTBSGRHW-CGOMRYJBSA-N. The full InChI is InChI=1S/C11H16N2O/c1-5-6-10(14)11(12)9(4)13-7-8(2)3/h7,12H,2,4-6H2,1,3H3/b12-11-,13-7+.
What are the key properties of 3-imino-2-(2-methylprop-2-enylideneamino)hept-1-en-4-one?
3-imino-2-(2-methylprop-2-enylideneamino)hept-1-en-4-one has a molecular weight of 192.26 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-(2-methylprop-2-enylideneamino)hept-1-en-4-one is sourced from PubChem (CID 123552704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).