4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one

C12H12N2O6 — CID 54716364

IUPAC4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one
SMILESCOc1c(O)c2ccc([N+](=O)[O-])cc2n(CCO)c1=O
InChIInChI=1S/C12H12N2O6/c1-20-11-10(16)8-3-2-7(14(18)19)6-9(8)13(4-5-15)12(11)17/h2-3,6,15-16H,4-5H2,1H3
InChIKeyXOEDAARTYNJDTL-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.62
Rot. Bonds4

About 4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one

4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one (PubChem CID 54716364) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one
PubChem CID54716364
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one
SMILESCOc1c(O)c2ccc([N+](=O)[O-])cc2n(CCO)c1=O
InChIInChI=1S/C12H12N2O6/c1-20-11-10(16)8-3-2-7(14(18)19)6-9(8)13(4-5-15)12(11)17/h2-3,6,15-16H,4-5H2,1H3
InChIKeyXOEDAARTYNJDTL-UHFFFAOYSA-N
XLogP0.62
TPSA114.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-hydroxy-4-methoxy-1-methyl-7-nitroquinolin-2-one
CID 23300518
1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one
CID 21217745
1-ethyl-3-methoxy-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
CID 70248212
4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one
CID 23300246
methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate
CID 54677611
1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one
CID 54713814
1-butyl-3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-7-nitroquinolin-2-one
CID 54732578
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitro-1-octylquinolin-2-one
CID 54713836
3-methoxy-4-(methoxymethoxy)-1-methyl-7-nitroquinolin-2-one
CID 23300226
4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300429
3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
CID 70250628
3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70251846

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one?
The IUPAC name of 4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one (CID 54716364) is 4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one.
What is the SMILES notation for 4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one?
The canonical SMILES for 4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one is COc1c(O)c2ccc([N+](=O)[O-])cc2n(CCO)c1=O.
What is the InChIKey of 4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one?
The InChIKey is XOEDAARTYNJDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-20-11-10(16)8-3-2-7(14(18)19)6-9(8)13(4-5-15)12(11)17/h2-3,6,15-16H,4-5H2,1H3.
What are the key properties of 4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one?
4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one has a molecular weight of 280.24 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one is sourced from PubChem (CID 54716364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).