2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile

C12H14N4O3 — CID 102787201

IUPAC2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile
SMILESCC1CCN(c2ncc([N+](=O)[O-])cc2C#N)C1CO
InChIInChI=1S/C12H14N4O3/c1-8-2-3-15(11(8)7-17)12-9(5-13)4-10(6-14-12)16(18)19/h4,6,8,11,17H,2-3,7H2,1H3
InChIKeyPCXJVURRQCOKCM-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.07
Rot. Bonds3

About 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile

2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile (PubChem CID 102787201) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile
PubChem CID102787201
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile
SMILESCC1CCN(c2ncc([N+](=O)[O-])cc2C#N)C1CO
InChIInChI=1S/C12H14N4O3/c1-8-2-3-15(11(8)7-17)12-9(5-13)4-10(6-14-12)16(18)19/h4,6,8,11,17H,2-3,7H2,1H3
InChIKeyPCXJVURRQCOKCM-UHFFFAOYSA-N
XLogP1.07
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.07
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

2-[3-(hydroxymethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 60677875
2-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 103353691
[1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102786717
2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile
CID 171095844
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 102780785
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridine-4-carbonitrile
CID 102780843
2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carbonitrile
CID 106825880
1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid
CID 63124058
1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-ol
CID 62477755
6-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridine-3-carbonitrile
CID 102780806
1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776402
2-(3,5-dimethylpyrazol-1-yl)-5-nitropyridine-3-carbonitrile
CID 63810217

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile (CID 102787201) is 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile is CC1CCN(c2ncc([N+](=O)[O-])cc2C#N)C1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile?
The InChIKey is PCXJVURRQCOKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-8-2-3-15(11(8)7-17)12-9(5-13)4-10(6-14-12)16(18)19/h4,6,8,11,17H,2-3,7H2,1H3.
What are the key properties of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile?
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile has a molecular weight of 262.27 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 102787201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).