1-methyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one

C15H17N3O4 — CID 2879555

IUPAC1-methyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(NCC2CCCO2)c2ccccc21
InChIInChI=1S/C15H17N3O4/c1-17-12-7-3-2-6-11(12)13(14(15(17)19)18(20)21)16-9-10-5-4-8-22-10/h2-3,6-7,10,16H,4-5,8-9H2,1H3
InChIKeyOXFMCQCXTYOOQV-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.04
Rot. Bonds4

About 1-methyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one

1-methyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one (PubChem CID 2879555) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-methyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one.

Molecular Properties

Compound Name1-methyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one
PubChem CID2879555
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name1-methyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(NCC2CCCO2)c2ccccc21
InChIInChI=1S/C15H17N3O4/c1-17-12-7-3-2-6-11(12)13(14(15(17)19)18(20)21)16-9-10-5-4-8-22-10/h2-3,6-7,10,16H,4-5,8-9H2,1H3
InChIKeyOXFMCQCXTYOOQV-UHFFFAOYSA-N
XLogP2.04
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.04
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

N'-(3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide
CID 551256
4-(Butylamino)-1-methyl-3-nitroquinolin-2-one
CID 2877741
(E)-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5350457
N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide
CID 2883500
N~2~-(2-methyl-5-nitrophenyl)-N~2~-(methylsulfonyl)-N~1~-(tetrahydro-2-furanylmethyl)glycinamide
CID 2949107
(E)-3-(2-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5737754
1-Ethyl-4-(ethylamino)-3-nitroquinolin-2-one
CID 3710097
1-ethyl-3-nitro-4-(((tetrahydrofuran-2-yl)methyl)amino)quinolin-2(1H)-one
CID 3823994
1-Ethyl-4-morpholin-4-yl-3-nitroquinolin-2-one
CID 2918698
4-((2-(dimethylamino)ethyl)amino)-1-ethyl-3-nitroquinolin-2(1H)-one
CID 2919017
1-benzyl-4-(morpholin-4-yl)-3-nitroquinolin-2(1H)-one
CID 2919133
4-(2-Methoxyethylamino)-3-nitro-1-phenylquinolin-2-one
CID 2920041

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one?
The IUPAC name of 1-methyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one (CID 2879555) is 1-methyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one.
What is the SMILES notation for 1-methyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one?
The canonical SMILES for 1-methyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one is Cn1c(=O)c([N+](=O)[O-])c(NCC2CCCO2)c2ccccc21.
What is the InChIKey of 1-methyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one?
The InChIKey is OXFMCQCXTYOOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-17-12-7-3-2-6-11(12)13(14(15(17)19)18(20)21)16-9-10-5-4-8-22-10/h2-3,6-7,10,16H,4-5,8-9H2,1H3.
What are the key properties of 1-methyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one?
1-methyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one has a molecular weight of 303.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one is sourced from PubChem (CID 2879555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).