methyl 1-[(2-methylpropan-2-yl)oxy]-5-(2-nitrophenyl)-2-oxopyridine-3-carboxylate

C17H18N2O6 — CID 69225625

IUPACmethyl 1-[(2-methylpropan-2-yl)oxy]-5-(2-nitrophenyl)-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2[N+](=O)[O-])cn(OC(C)(C)C)c1=O
InChIInChI=1S/C17H18N2O6/c1-17(2,3)25-18-10-11(9-13(15(18)20)16(21)24-4)12-7-5-6-8-14(12)19(22)23/h5-10H,1-4H3
InChIKeyNJORBVQAPJNMCA-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.44
Rot. Bonds4

About methyl 1-[(2-methylpropan-2-yl)oxy]-5-(2-nitrophenyl)-2-oxopyridine-3-carboxylate

methyl 1-[(2-methylpropan-2-yl)oxy]-5-(2-nitrophenyl)-2-oxopyridine-3-carboxylate (PubChem CID 69225625) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is methyl 1-[(2-methylpropan-2-yl)oxy]-5-(2-nitrophenyl)-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-methylpropan-2-yl)oxy]-5-(2-nitrophenyl)-2-oxopyridine-3-carboxylate
PubChem CID69225625
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Namemethyl 1-[(2-methylpropan-2-yl)oxy]-5-(2-nitrophenyl)-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2[N+](=O)[O-])cn(OC(C)(C)C)c1=O
InChIInChI=1S/C17H18N2O6/c1-17(2,3)25-18-10-11(9-13(15(18)20)16(21)24-4)12-7-5-6-8-14(12)19(22)23/h5-10H,1-4H3
InChIKeyNJORBVQAPJNMCA-UHFFFAOYSA-N
XLogP2.44
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.44
H-Bond Donors ≤ 50
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

fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
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methyl 2-methoxy-4,5-dinitrobenzoate
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methyl 2-(4-nitronaphthalen-2-yl)benzoate
CID 67565279
methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate
CID 135329160
dimethyl 1-[2-methyl-4-(2-nitrophenyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 151144396
methyl 2-methoxy-5-nitro-4-sulfanylbenzoate
CID 18670273
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
methyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate
CID 132600613
methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
CID 10874596

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-methylpropan-2-yl)oxy]-5-(2-nitrophenyl)-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[(2-methylpropan-2-yl)oxy]-5-(2-nitrophenyl)-2-oxopyridine-3-carboxylate (CID 69225625) is methyl 1-[(2-methylpropan-2-yl)oxy]-5-(2-nitrophenyl)-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(2-methylpropan-2-yl)oxy]-5-(2-nitrophenyl)-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(2-methylpropan-2-yl)oxy]-5-(2-nitrophenyl)-2-oxopyridine-3-carboxylate is COC(=O)c1cc(-c2ccccc2[N+](=O)[O-])cn(OC(C)(C)C)c1=O.
What is the InChIKey of methyl 1-[(2-methylpropan-2-yl)oxy]-5-(2-nitrophenyl)-2-oxopyridine-3-carboxylate?
The InChIKey is NJORBVQAPJNMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-17(2,3)25-18-10-11(9-13(15(18)20)16(21)24-4)12-7-5-6-8-14(12)19(22)23/h5-10H,1-4H3.
What are the key properties of methyl 1-[(2-methylpropan-2-yl)oxy]-5-(2-nitrophenyl)-2-oxopyridine-3-carboxylate?
methyl 1-[(2-methylpropan-2-yl)oxy]-5-(2-nitrophenyl)-2-oxopyridine-3-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-methylpropan-2-yl)oxy]-5-(2-nitrophenyl)-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 69225625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).