3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one

C15H15NO — CID 70580386

IUPAC3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one
SMILESNC1C=CC=CC1C=CC(=O)c1ccccc1
InChIInChI=1S/C15H15NO/c16-14-9-5-4-6-12(14)10-11-15(17)13-7-2-1-3-8-13/h1-12,14H,16H2
InChIKeyYSKKSODSDWEXNG-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.49
Rot. Bonds3

About 3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one

3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one (PubChem CID 70580386) has the molecular formula C15H15NO and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one
PubChem CID70580386
Molecular FormulaC15H15NO
Molecular Weight225.29 g/mol
Exact Mass225.12
IUPAC Name3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one
SMILESNC1C=CC=CC1C=CC(=O)c1ccccc1
InChIInChI=1S/C15H15NO/c16-14-9-5-4-6-12(14)10-11-15(17)13-7-2-1-3-8-13/h1-12,14H,16H2
InChIKeyYSKKSODSDWEXNG-UHFFFAOYSA-N
XLogP2.49
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one
CID 150975745
(E)-1-phenyl-3-(6-selanylidenecyclohexa-2,4-dien-1-yl)prop-2-en-1-one
CID 175705929
3-cyclopropyl-1-phenylprop-2-en-1-one
CID 74377261
acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one
CID 175178095
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
(E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one
CID 22239260
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
1-phenyl-3-pyrrol-1-ylprop-2-en-1-one
CID 71322360
CID 149434797
CID 149434797
(E)-3-(2-methyltellanylphenyl)-1-phenylprop-2-en-1-one
CID 135051772

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one (CID 70580386) is 3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one is NC1C=CC=CC1C=CC(=O)c1ccccc1.
What is the InChIKey of 3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one?
The InChIKey is YSKKSODSDWEXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO/c16-14-9-5-4-6-12(14)10-11-15(17)13-7-2-1-3-8-13/h1-12,14H,16H2.
What are the key properties of 3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one?
3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one has a molecular weight of 225.29 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 70580386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).