1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one

C16H15N3O4 — CID 4825774

IUPAC1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCCc2ccccc21
InChIInChI=1S/C16H15N3O4/c20-15-8-7-13(19(22)23)10-17(15)11-16(21)18-9-3-5-12-4-1-2-6-14(12)18/h1-2,4,6-8,10H,3,5,9,11H2
InChIKeyBGZRFKORQMKTST-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.74
Rot. Bonds3

About 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one

1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one (PubChem CID 4825774) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one
PubChem CID4825774
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCCc2ccccc21
InChIInChI=1S/C16H15N3O4/c20-15-8-7-13(19(22)23)10-17(15)11-16(21)18-9-3-5-12-4-1-2-6-14(12)18/h1-2,4,6-8,10H,3,5,9,11H2
InChIKeyBGZRFKORQMKTST-UHFFFAOYSA-N
XLogP1.74
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one (CID 4825774) is 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one is O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCCc2ccccc21.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The InChIKey is BGZRFKORQMKTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c20-15-8-7-13(19(22)23)10-17(15)11-16(21)18-9-3-5-12-4-1-2-6-14(12)18/h1-2,4,6-8,10H,3,5,9,11H2.
What are the key properties of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one?
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one has a molecular weight of 313.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one is sourced from PubChem (CID 4825774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).