1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]propan-1-one

C11H13NO — CID 170121233

IUPAC1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]propan-1-one
SMILES[H]/N=C1\C=CC=C(C(=O)CC)\C1=C\C
InChIInChI=1S/C11H13NO/c1-3-8-9(11(13)4-2)6-5-7-10(8)12/h3,5-7,12H,4H2,1-2H3/b8-3-,12-10+
InChIKeyXUNQZNHHWYJGOG-IZDBUZLFSA-N
MW175.23 g/mol
LogP2.43
Rot. Bonds2

About 1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]propan-1-one

1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]propan-1-one (PubChem CID 170121233) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]propan-1-one
PubChem CID170121233
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]propan-1-one
SMILES[H]/N=C1\C=CC=C(C(=O)CC)\C1=C\C
InChIInChI=1S/C11H13NO/c1-3-8-9(11(13)4-2)6-5-7-10(8)12/h3,5-7,12H,4H2,1-2H3/b8-3-,12-10+
InChIKeyXUNQZNHHWYJGOG-IZDBUZLFSA-N
XLogP2.43
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]propan-1-one?
The IUPAC name of 1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]propan-1-one (CID 170121233) is 1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]propan-1-one.
What is the SMILES notation for 1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]propan-1-one?
The canonical SMILES for 1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]propan-1-one is [H]/N=C1\C=CC=C(C(=O)CC)\C1=C\C.
What is the InChIKey of 1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]propan-1-one?
The InChIKey is XUNQZNHHWYJGOG-IZDBUZLFSA-N. The full InChI is InChI=1S/C11H13NO/c1-3-8-9(11(13)4-2)6-5-7-10(8)12/h3,5-7,12H,4H2,1-2H3/b8-3-,12-10+.
What are the key properties of 1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]propan-1-one?
1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]propan-1-one has a molecular weight of 175.23 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]propan-1-one is sourced from PubChem (CID 170121233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).