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

C12H14N4O3 — CID 60677875

IUPAC2-[3-(hydroxymethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1N1CCCC(CO)C1
InChIInChI=1S/C12H14N4O3/c13-5-10-4-11(16(18)19)6-14-12(10)15-3-1-2-9(7-15)8-17/h4,6,9,17H,1-3,7-8H2
InChIKeyOVVMPZWKKQQWPF-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.07
Rot. Bonds3

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

2-[3-(hydroxymethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile (PubChem CID 60677875) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile
PubChem CID60677875
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-[3-(hydroxymethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1N1CCCC(CO)C1
InChIInChI=1S/C12H14N4O3/c13-5-10-4-11(16(18)19)6-14-12(10)15-3-1-2-9(7-15)8-17/h4,6,9,17H,1-3,7-8H2
InChIKeyOVVMPZWKKQQWPF-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

[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 2859766
2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile
CID 171095844
3-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid
CID 62476675
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 102787201
ethane;[1-(4-nitrophenyl)piperidin-3-yl]methanol
CID 144806851
[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanol
CID 62371884
1-(3-methyl-5-nitro-2-pyridinyl)piperidine-3-carbaldehyde
CID 62663995
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile
CID 112726998
N-methyl-1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-amine
CID 62545492
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-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methanol
CID 102771576

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-[3-(hydroxymethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile (CID 60677875) is 2-[3-(hydroxymethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-(hydroxymethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-[3-(hydroxymethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cnc1N1CCCC(CO)C1.
What is the InChIKey of 2-[3-(hydroxymethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile?
The InChIKey is OVVMPZWKKQQWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c13-5-10-4-11(16(18)19)6-14-12(10)15-3-1-2-9(7-15)8-17/h4,6,9,17H,1-3,7-8H2.
What are the key properties of 2-[3-(hydroxymethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile?
2-[3-(hydroxymethyl)piperidin-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-[3-(hydroxymethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 60677875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).