ethane;4-phenyliminocyclohexa-2,5-dien-1-one

C16H21NO — CID 91171720

IUPACethane;4-phenyliminocyclohexa-2,5-dien-1-one
SMILESCC.CC.O=C1C=CC(=Nc2ccccc2)C=C1
InChIInChI=1S/C12H9NO.2C2H6/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;2*1-2/h1-9H;2*1-2H3
InChIKeyMMTQXJUOBDLCKF-UHFFFAOYSA-N
MW243.35 g/mol
LogP4.51
Rot. Bonds1

About ethane;4-phenyliminocyclohexa-2,5-dien-1-one

ethane;4-phenyliminocyclohexa-2,5-dien-1-one (PubChem CID 91171720) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is ethane;4-phenyliminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Nameethane;4-phenyliminocyclohexa-2,5-dien-1-one
PubChem CID91171720
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Nameethane;4-phenyliminocyclohexa-2,5-dien-1-one
SMILESCC.CC.O=C1C=CC(=Nc2ccccc2)C=C1
InChIInChI=1S/C12H9NO.2C2H6/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;2*1-2/h1-9H;2*1-2H3
InChIKeyMMTQXJUOBDLCKF-UHFFFAOYSA-N
XLogP4.51
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-N-methyl-4-N-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]cyclohexa-2,5-diene-1,4-diimine
CID 20673086
N-phenylcyclohexa-2,5-dien-1-imine
CID 53401250
4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one;sulfuric acid
CID 139489157
2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one
CID 12612114
phenyl-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)azanium
CID 140581401
1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine
CID 54524223
4-[4-(4-hydroxyanilino)phenyl]iminocyclohexa-2,5-dien-1-one
CID 70634584
4-[4-(4-methylpentan-2-ylamino)phenyl]iminocyclohexa-2,5-dien-1-one
CID 169101908
2-(4-methylphenyl)sulfonyl-4-phenyliminocyclohexa-2,5-dien-1-one
CID 3457319
cyclohexa-2,5-diene-1,4-dione;phenol
CID 67783364
bromobenzene;cyclohexa-2,5-diene-1,4-dione
CID 174480452
4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid
CID 156614038

Frequently Asked Questions

What is the IUPAC name of ethane;4-phenyliminocyclohexa-2,5-dien-1-one?
The IUPAC name of ethane;4-phenyliminocyclohexa-2,5-dien-1-one (CID 91171720) is ethane;4-phenyliminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for ethane;4-phenyliminocyclohexa-2,5-dien-1-one?
The canonical SMILES for ethane;4-phenyliminocyclohexa-2,5-dien-1-one is CC.CC.O=C1C=CC(=Nc2ccccc2)C=C1.
What is the InChIKey of ethane;4-phenyliminocyclohexa-2,5-dien-1-one?
The InChIKey is MMTQXJUOBDLCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO.2C2H6/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;2*1-2/h1-9H;2*1-2H3.
What are the key properties of ethane;4-phenyliminocyclohexa-2,5-dien-1-one?
ethane;4-phenyliminocyclohexa-2,5-dien-1-one has a molecular weight of 243.35 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-phenyliminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 91171720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).