1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one

C13H14N2O5 — CID 21217745

IUPAC1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one
SMILESCCn1c(=O)c(OC)c(OC)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H14N2O5/c1-4-14-10-7-8(15(17)18)5-6-9(10)11(19-2)12(20-3)13(14)16/h5-7H,4H2,1-3H3
InChIKeyFTCMIPNIPPRFSE-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.95
Rot. Bonds4

About 1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one

1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one (PubChem CID 21217745) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one.

Molecular Properties

Compound Name1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one
PubChem CID21217745
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one
SMILESCCn1c(=O)c(OC)c(OC)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H14N2O5/c1-4-14-10-7-8(15(17)18)5-6-9(10)11(19-2)12(20-3)13(14)16/h5-7H,4H2,1-3H3
InChIKeyFTCMIPNIPPRFSE-UHFFFAOYSA-N
XLogP1.95
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
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

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
4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one
CID 54716364
3-methoxy-4-(methoxymethoxy)-1-methyl-7-nitroquinolin-2-one
CID 23300226
4-methoxy-1-methyl-7-nitro-3-octoxyquinolin-2-one
CID 23300561
3-hydroxy-4-methoxy-1-methyl-7-nitroquinolin-2-one
CID 23300518
4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300429
3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione
CID 118658724
3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one
CID 54291038
4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-3-(2-methylpentoxy)-7-nitroquinolin-2-one
CID 54043247
3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
CID 70250628
3-ethyl-6-nitro-1H-quinazoline-2,4-dione
CID 115587409

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one?
The IUPAC name of 1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one (CID 21217745) is 1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one.
What is the SMILES notation for 1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one?
The canonical SMILES for 1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one is CCn1c(=O)c(OC)c(OC)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one?
The InChIKey is FTCMIPNIPPRFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-4-14-10-7-8(15(17)18)5-6-9(10)11(19-2)12(20-3)13(14)16/h5-7H,4H2,1-3H3.
What are the key properties of 1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one?
1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one has a molecular weight of 278.26 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one is sourced from PubChem (CID 21217745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).