methyl [2-methyl-4-(3-nitrophenyl)-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] carbonate

C17H15N3O6 — CID 70474808

IUPACmethyl [2-methyl-4-(3-nitrophenyl)-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] carbonate
SMILESCOC(=O)OC1=C(C)Nc2cc[nH]c(=O)c2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O6/c1-9-15(26-17(22)25-2)13(10-4-3-5-11(8-10)20(23)24)14-12(19-9)6-7-18-16(14)21/h3-8,13,19H,1-2H3,(H,18,21)
InChIKeyIWABJFCGWYYTAG-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.86
Rot. Bonds3

About methyl [2-methyl-4-(3-nitrophenyl)-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] carbonate

methyl [2-methyl-4-(3-nitrophenyl)-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] carbonate (PubChem CID 70474808) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is methyl [2-methyl-4-(3-nitrophenyl)-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] carbonate.

Molecular Properties

Compound Namemethyl [2-methyl-4-(3-nitrophenyl)-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] carbonate
PubChem CID70474808
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Namemethyl [2-methyl-4-(3-nitrophenyl)-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] carbonate
SMILESCOC(=O)OC1=C(C)Nc2cc[nH]c(=O)c2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O6/c1-9-15(26-17(22)25-2)13(10-4-3-5-11(8-10)20(23)24)14-12(19-9)6-7-18-16(14)21/h3-8,13,19H,1-2H3,(H,18,21)
InChIKeyIWABJFCGWYYTAG-UHFFFAOYSA-N
XLogP2.86
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.86
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

[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70410877
[4-(2,3-dichlorophenyl)-2-methyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] methyl carbonate
CID 70380491
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70572935
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate
CID 70573872
[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate
CID 70484752
ethyl 5-carboxyoxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70482602
dimethyl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896949
[5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate
CID 70388119
dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896950
ethyl [7-methyl-2,4-dimorpholin-4-yl-5-(3-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidin-6-yl] carbonate
CID 70474882
methyl (4S)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 772402
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138

Frequently Asked Questions

What is the IUPAC name of methyl [2-methyl-4-(3-nitrophenyl)-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] carbonate?
The IUPAC name of methyl [2-methyl-4-(3-nitrophenyl)-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] carbonate (CID 70474808) is methyl [2-methyl-4-(3-nitrophenyl)-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] carbonate.
What is the SMILES notation for methyl [2-methyl-4-(3-nitrophenyl)-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] carbonate?
The canonical SMILES for methyl [2-methyl-4-(3-nitrophenyl)-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] carbonate is COC(=O)OC1=C(C)Nc2cc[nH]c(=O)c2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl [2-methyl-4-(3-nitrophenyl)-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] carbonate?
The InChIKey is IWABJFCGWYYTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-9-15(26-17(22)25-2)13(10-4-3-5-11(8-10)20(23)24)14-12(19-9)6-7-18-16(14)21/h3-8,13,19H,1-2H3,(H,18,21).
What are the key properties of methyl [2-methyl-4-(3-nitrophenyl)-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] carbonate?
methyl [2-methyl-4-(3-nitrophenyl)-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] carbonate has a molecular weight of 357.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [2-methyl-4-(3-nitrophenyl)-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] carbonate is sourced from PubChem (CID 70474808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).