(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one

C18H16N2O3 — CID 890601

IUPAC(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1
InChIInChI=1S/C18H16N2O3/c21-18(10-9-15-6-3-4-8-17(15)20(22)23)19-12-11-14-5-1-2-7-16(14)13-19/h1-10H,11-13H2/b10-9+
InChIKeyUCGZHYBEQDTQDD-MDZDMXLPSA-N
MW308.34 g/mol
LogP3.19
Rot. Bonds3

About (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one

(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 890601) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
PubChem CID890601
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1
InChIInChI=1S/C18H16N2O3/c21-18(10-9-15-6-3-4-8-17(15)20(22)23)19-12-11-14-5-1-2-7-16(14)13-19/h1-10H,11-13H2/b10-9+
InChIKeyUCGZHYBEQDTQDD-MDZDMXLPSA-N
XLogP3.19
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

b-AP15
CID 5351435
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371459
4-[Benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one
CID 3399189
1-(2-(3,4-Dihydroquinolin-1(2H)-yl)-2-oxoethyl)-5-nitropyridin-2(1H)-one
CID 4825774
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 1370973
(2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one
CID 23634425
(2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one
CID 23658215
N-benzyl-2-methyl-3-nitro-N-(2-phenylethyl)benzamide
CID 24819434
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one
CID 161066316
Quinoline, 1,2,3,4-tetrahydro-1-cinnamoyl-
CID 728718
3-nitro-1-phenyl-4-(piperidin-1-yl)quinolin-2(1H)-one
CID 2870186
N-methyl-N-(2-{1-[(2-nitrophenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553630

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one (CID 890601) is (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1.
What is the InChIKey of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is UCGZHYBEQDTQDD-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-18(10-9-15-6-3-4-8-17(15)20(22)23)19-12-11-14-5-1-2-7-16(14)13-19/h1-10H,11-13H2/b10-9+.
What are the key properties of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 308.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 890601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).