2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carbonitrile

C13H15N3O4 — CID 106825880

IUPAC2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1OC1CCC(CO)CC1
InChIInChI=1S/C13H15N3O4/c14-6-10-5-11(16(18)19)7-15-13(10)20-12-3-1-9(8-17)2-4-12/h5,7,9,12,17H,1-4,8H2
InChIKeyDIGHPLPYSGSPTE-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.79
Rot. Bonds4

About 2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carbonitrile

2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carbonitrile (PubChem CID 106825880) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carbonitrile
PubChem CID106825880
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1OC1CCC(CO)CC1
InChIInChI=1S/C13H15N3O4/c14-6-10-5-11(16(18)19)7-15-13(10)20-12-3-1-9(8-17)2-4-12/h5,7,9,12,17H,1-4,8H2
InChIKeyDIGHPLPYSGSPTE-UHFFFAOYSA-N
XLogP1.79
TPSA109.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.79
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-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carboxamide
CID 106825881
2-(3-aminocyclohexyl)oxy-5-nitropyridine-3-carbonitrile
CID 79464691
2-[4-(hydroxymethyl)cyclohexyl]oxy-3-nitropyridine-4-carbonitrile
CID 106825859
2-aminooxy-5-nitropyridine-3-carbonitrile
CID 79427693
2-[3-(hydroxymethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 60677875
N-(5-cyano-6-cyclopropyloxy-3-pyridinyl)formamide
CID 164600520
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 102787201
[4-[(4-methyl-3-nitro-2-pyridinyl)oxy]cyclohexyl]methanol
CID 106825796
2-ethoxy-5-nitropyridine-3-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 160767984
2-cyclohexyloxy-3-fluoro-5-nitropyridine
CID 176696407
4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid
CID 58231059
methyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate
CID 58230921

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carbonitrile (CID 106825880) is 2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cnc1OC1CCC(CO)CC1.
What is the InChIKey of 2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carbonitrile?
The InChIKey is DIGHPLPYSGSPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c14-6-10-5-11(16(18)19)7-15-13(10)20-12-3-1-9(8-17)2-4-12/h5,7,9,12,17H,1-4,8H2.
What are the key properties of 2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carbonitrile?
2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carbonitrile has a molecular weight of 277.28 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 106825880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).