2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one

C19H20N2O5 — CID 110535378

IUPAC2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one
SMILESCCOc1cc(C2CC(=O)c3ccccc3N2)cc([N+](=O)[O-])c1OCC
InChIInChI=1S/C19H20N2O5/c1-3-25-18-10-12(9-16(21(23)24)19(18)26-4-2)15-11-17(22)13-7-5-6-8-14(13)20-15/h5-10,15,20H,3-4,11H2,1-2H3
InChIKeySZBGJKHQHBFKHY-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.13
Rot. Bonds6

About 2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one

2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one (PubChem CID 110535378) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one.

Molecular Properties

Compound Name2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one
PubChem CID110535378
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one
SMILESCCOc1cc(C2CC(=O)c3ccccc3N2)cc([N+](=O)[O-])c1OCC
InChIInChI=1S/C19H20N2O5/c1-3-25-18-10-12(9-16(21(23)24)19(18)26-4-2)15-11-17(22)13-7-5-6-8-14(13)20-15/h5-10,15,20H,3-4,11H2,1-2H3
InChIKeySZBGJKHQHBFKHY-UHFFFAOYSA-N
XLogP4.13
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

methyl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845500
2-[2-ethoxy-4-(4-oxo-2,3-dihydro-1H-quinolin-2-yl)phenoxy]-N,N-diethylacetamide
CID 110532677
2-(4-methoxy-3-propoxyphenyl)-2,3-dihydro-1H-quinolin-4-one
CID 110538069
4-(3,4-diethoxy-5-nitrophenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528139
methyl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845510
1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528138
propan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845508
4-(3,4-diethoxyphenyl)azetidin-2-one
CID 131885056
6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2936701
4-(3-ethoxy-5-nitro-4-propoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528197
(6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1239739
6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063334

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one?
The IUPAC name of 2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one (CID 110535378) is 2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one.
What is the SMILES notation for 2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one?
The canonical SMILES for 2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one is CCOc1cc(C2CC(=O)c3ccccc3N2)cc([N+](=O)[O-])c1OCC.
What is the InChIKey of 2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one?
The InChIKey is SZBGJKHQHBFKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-3-25-18-10-12(9-16(21(23)24)19(18)26-4-2)15-11-17(22)13-7-5-6-8-14(13)20-15/h5-10,15,20H,3-4,11H2,1-2H3.
What are the key properties of 2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one?
2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one has a molecular weight of 356.38 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one is sourced from PubChem (CID 110535378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).