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

C18H16N2O3 — CID 891210

IUPAC(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCCc2ccccc21
InChIInChI=1S/C18H16N2O3/c21-18(12-11-15-7-2-4-10-17(15)20(22)23)19-13-5-8-14-6-1-3-9-16(14)19/h1-4,6-7,9-12H,5,8,13H2/b12-11+
InChIKeyRVFQIVIOUVIYMF-VAWYXSNFSA-N
MW308.34 g/mol
LogP3.59
Rot. Bonds3

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

(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 891210) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
PubChem CID891210
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCCc2ccccc21
InChIInChI=1S/C18H16N2O3/c21-18(12-11-15-7-2-4-10-17(15)20(22)23)19-13-5-8-14-6-1-3-9-16(14)19/h1-4,6-7,9-12H,5,8,13H2/b12-11+
InChIKeyRVFQIVIOUVIYMF-VAWYXSNFSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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

1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
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(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 8852103
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CID 1309271
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
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CID 91254443
(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one
CID 84550980
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile
CID 23119875
1-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
CID 8646857
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one (CID 891210) is (E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCCc2ccccc21.
What is the InChIKey of (E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is RVFQIVIOUVIYMF-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-18(12-11-15-7-2-4-10-17(15)20(22)23)19-13-5-8-14-6-1-3-9-16(14)19/h1-4,6-7,9-12H,5,8,13H2/b12-11+.
What are the key properties of (E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 308.34 g/mol, XLogP of 3.59, 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-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 891210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).