methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate

C12H13N3O6 — CID 168662345

IUPACmethyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CC(CO)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O6/c1-21-12(18)8-3-9(15(19)20)11(13-4-8)14-5-7(6-16)2-10(14)17/h3-4,7,16H,2,5-6H2,1H3
InChIKeyKMXUGBQKTPCUDN-UHFFFAOYSA-N
MW295.25 g/mol
LogP0.12
Rot. Bonds4

About methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate

methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate (PubChem CID 168662345) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
PubChem CID168662345
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Namemethyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CC(CO)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O6/c1-21-12(18)8-3-9(15(19)20)11(13-4-8)14-5-7(6-16)2-10(14)17/h3-4,7,16H,2,5-6H2,1H3
InChIKeyKMXUGBQKTPCUDN-UHFFFAOYSA-N
XLogP0.12
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 50.12
H-Bond Donors ≤ 51
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

methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate
CID 168693362
6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 168509177
methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168662305
methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate
CID 168659478
methyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate
CID 168656334
4-(chloromethyl)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one
CID 168507973
1-(3-chloro-5-nitro-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663840
1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663794
1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508675
4-(hydroxymethyl)-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one
CID 168662648
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 58324504

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate (CID 168662345) is methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate is COC(=O)c1cnc(N2CC(CO)CC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate?
The InChIKey is KMXUGBQKTPCUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6/c1-21-12(18)8-3-9(15(19)20)11(13-4-8)14-5-7(6-16)2-10(14)17/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate?
methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate has a molecular weight of 295.25 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 168662345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).