methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate

C12H12N4O4 — CID 103473181

IUPACmethyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c1-20-12(17)9-3-2-4-15(9)11-10(16(18)19)5-8(6-13)7-14-11/h5,7,9H,2-4H2,1H3
InChIKeyJKMLLANXONUVBX-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.00
Rot. Bonds3

About methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate

methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate (PubChem CID 103473181) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
PubChem CID103473181
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Namemethyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c1-20-12(17)9-3-2-4-15(9)11-10(16(18)19)5-8(6-13)7-14-11/h5,7,9H,2-4H2,1H3
InChIKeyJKMLLANXONUVBX-UHFFFAOYSA-N
XLogP1.00
TPSA109.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.00
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

methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 58324504
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid
CID 103472391
6-[2-[2-(methylamino)ethyl]piperidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 103472359
6-[2-(aminomethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 103472236
6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile
CID 103470116
ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 58324356
6-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile
CID 103473039
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
methyl 1-(3-cyanopyrazin-2-yl)piperidine-2-carboxylate
CID 115534569
methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
CID 72637225
1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 61230177

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate (CID 103473181) is methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1c1ncc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate?
The InChIKey is JKMLLANXONUVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-20-12(17)9-3-2-4-15(9)11-10(16(18)19)5-8(6-13)7-14-11/h5,7,9H,2-4H2,1H3.
What are the key properties of methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate?
methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate has a molecular weight of 276.25 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 103473181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).