1-(4-ethanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)-2-iminopropan-1-one

C12H12N2O — CID 123613023

IUPAC1-(4-ethanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)-2-iminopropan-1-one
SMILES[H]/N=C(\C)C(=O)C1=C=CC(/C(C)=N/[H])=CC=C1
InChIInChI=1S/C12H12N2O/c1-8(13)10-4-3-5-11(7-6-10)12(15)9(2)14/h3-6,13-14H,1-2H3/b13-8+,14-9+
InChIKeyDGVHXZBJPVQYDW-UQNWOCKMSA-N
MW200.24 g/mol
LogP2.21
Rot. Bonds3

About 1-(4-ethanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)-2-iminopropan-1-one

1-(4-ethanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)-2-iminopropan-1-one (PubChem CID 123613023) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 1-(4-ethanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)-2-iminopropan-1-one.

Molecular Properties

Compound Name1-(4-ethanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)-2-iminopropan-1-one
PubChem CID123613023
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name1-(4-ethanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)-2-iminopropan-1-one
SMILES[H]/N=C(\C)C(=O)C1=C=CC(/C(C)=N/[H])=CC=C1
InChIInChI=1S/C12H12N2O/c1-8(13)10-4-3-5-11(7-6-10)12(15)9(2)14/h3-6,13-14H,1-2H3/b13-8+,14-9+
InChIKeyDGVHXZBJPVQYDW-UQNWOCKMSA-N
XLogP2.21
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

1-(6-Iminocyclohexa-1,3-dien-1-yl)ethanone
CID 134843797
(E)-7,7-difluoro-6-imino-4-prop-1-enyloct-4-en-3-one
CID 155718511
(4E,6Z)-3-iminoocta-4,6-dien-2-one
CID 89086864
1-(5-Imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone
CID 90855946
1-[(4Z,6Z)-8-iminocycloocta-1,4,6-trien-1-yl]ethanone
CID 91105970
(7E)-9-imino-7-methyl-4,6-dimethylidenedeca-2,7-dien-5-one
CID 123368774
1-(4-Imino-2,6-dimethylcyclohexa-1,5-dien-1-yl)ethanone
CID 123555746
(5E,7E)-9-imino-6,7-dimethyldeca-5,7-dien-4-one
CID 123675201
1-(5-Ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone
CID 129215798
6-Imino-3-methylcyclohexa-2,4-dien-1-one
CID 130027521
(2E)-2-(6-iminocyclohexa-2,4-dien-1-ylidene)-4-methylpentan-3-one
CID 132196915
(3E,4Z)-3-ethylidene-6-iminoocta-4,7-dien-2-one
CID 134388135

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)-2-iminopropan-1-one?
The IUPAC name of 1-(4-ethanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)-2-iminopropan-1-one (CID 123613023) is 1-(4-ethanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)-2-iminopropan-1-one.
What is the SMILES notation for 1-(4-ethanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)-2-iminopropan-1-one?
The canonical SMILES for 1-(4-ethanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)-2-iminopropan-1-one is [H]/N=C(\C)C(=O)C1=C=CC(/C(C)=N/[H])=CC=C1.
What is the InChIKey of 1-(4-ethanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)-2-iminopropan-1-one?
The InChIKey is DGVHXZBJPVQYDW-UQNWOCKMSA-N. The full InChI is InChI=1S/C12H12N2O/c1-8(13)10-4-3-5-11(7-6-10)12(15)9(2)14/h3-6,13-14H,1-2H3/b13-8+,14-9+.
What are the key properties of 1-(4-ethanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)-2-iminopropan-1-one?
1-(4-ethanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)-2-iminopropan-1-one has a molecular weight of 200.24 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)-2-iminopropan-1-one is sourced from PubChem (CID 123613023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).