2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one

C15H16N2O — CID 154433755

IUPAC2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one
SMILESNC(C(=O)c1ccccc1)=C(N)C1C=CC=CC1
InChIInChI=1S/C15H16N2O/c16-13(11-7-3-1-4-8-11)14(17)15(18)12-9-5-2-6-10-12/h1-7,9-11H,8,16-17H2
InChIKeySGTRMQYZHWWVRY-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.13
Rot. Bonds3

About 2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one

2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one (PubChem CID 154433755) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one
PubChem CID154433755
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one
SMILESNC(C(=O)c1ccccc1)=C(N)C1C=CC=CC1
InChIInChI=1S/C15H16N2O/c16-13(11-7-3-1-4-8-11)14(17)15(18)12-9-5-2-6-10-12/h1-7,9-11H,8,16-17H2
InChIKeySGTRMQYZHWWVRY-UHFFFAOYSA-N
XLogP2.13
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one
CID 151227666
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
4-cyclohexa-2,4-dien-1-ylbenzamide
CID 154350232
2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione
CID 173421137
1,2-diphenylethane-1,2-dione bromide
CID 86754555
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
2-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one
CID 136630217
[2-[10-(2-benzoyl-5-methylphenyl)anthracen-9-yl]-4-methylphenyl]-cyclohexa-2,4-dien-1-ylmethanone
CID 163764334
N-amino-N-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide
CID 145141078

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one?
The IUPAC name of 2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one (CID 154433755) is 2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one.
What is the SMILES notation for 2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one?
The canonical SMILES for 2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one is NC(C(=O)c1ccccc1)=C(N)C1C=CC=CC1.
What is the InChIKey of 2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one?
The InChIKey is SGTRMQYZHWWVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c16-13(11-7-3-1-4-8-11)14(17)15(18)12-9-5-2-6-10-12/h1-7,9-11H,8,16-17H2.
What are the key properties of 2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one?
2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one has a molecular weight of 240.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one is sourced from PubChem (CID 154433755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).