6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one

C13H17N3O5 — CID 107390082

IUPAC6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCOC(CNc1cc2c(cc1[N+](=O)[O-])NC(=O)CC2)OC
InChIInChI=1S/C13H17N3O5/c1-20-13(21-2)7-14-10-5-8-3-4-12(17)15-9(8)6-11(10)16(18)19/h5-6,13-14H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyVGFGBESUWYTKPA-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.51
Rot. Bonds6

About 6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one

6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 107390082) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
PubChem CID107390082
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCOC(CNc1cc2c(cc1[N+](=O)[O-])NC(=O)CC2)OC
InChIInChI=1S/C13H17N3O5/c1-20-13(21-2)7-14-10-5-8-3-4-12(17)15-9(8)6-11(10)16(18)19/h5-6,13-14H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyVGFGBESUWYTKPA-UHFFFAOYSA-N
XLogP1.51
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

6-[2-(dimethylamino)propylamino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 61043811
6-(ethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449821
6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449824
6-(2-hydroxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43382886
6-(3-hydroxybutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 64910637
6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 63251145
7-nitro-6-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43449837
7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585332
7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115618366
4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
CID 43449751
6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 83186941
6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 106172099

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one (CID 107390082) is 6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one is COC(CNc1cc2c(cc1[N+](=O)[O-])NC(=O)CC2)OC.
What is the InChIKey of 6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is VGFGBESUWYTKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-20-13(21-2)7-14-10-5-8-3-4-12(17)15-9(8)6-11(10)16(18)19/h5-6,13-14H,3-4,7H2,1-2H3,(H,15,17).
What are the key properties of 6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one?
6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 295.30 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 107390082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).