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

C13H15N3O4 — CID 106825859

IUPAC2-[4-(hydroxymethyl)cyclohexyl]oxy-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(OC2CCC(CO)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c14-7-10-5-6-15-13(12(10)16(18)19)20-11-3-1-9(8-17)2-4-11/h5-6,9,11,17H,1-4,8H2
InChIKeyVLCVYAKLYZVNAD-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.79
Rot. Bonds4

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

2-[4-(hydroxymethyl)cyclohexyl]oxy-3-nitropyridine-4-carbonitrile (PubChem CID 106825859) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)cyclohexyl]oxy-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)cyclohexyl]oxy-3-nitropyridine-4-carbonitrile
PubChem CID106825859
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[4-(hydroxymethyl)cyclohexyl]oxy-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(OC2CCC(CO)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c14-7-10-5-6-15-13(12(10)16(18)19)20-11-3-1-9(8-17)2-4-11/h5-6,9,11,17H,1-4,8H2
InChIKeyVLCVYAKLYZVNAD-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

[4-[(4-methyl-3-nitro-2-pyridinyl)oxy]cyclohexyl]methanol
CID 106825796
2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carbonitrile
CID 106825880
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
2-[(4-cyano-3-nitro-2-pyridinyl)oxy]acetic acid
CID 114335292
2-(cyclobutylamino)-3-nitropyridine-4-carbonitrile
CID 80712109
3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile
CID 82812623
2-[(1-aminocyclopentyl)methoxy]-3-nitropyridine-4-carbonitrile
CID 82812938
2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carboxamide
CID 106825881
3-amino-2-cyclopentyloxypyridine-4-carbonitrile
CID 82812658
3-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile
CID 82795197
(4-pyridin-4-yloxycyclohexyl)methanol
CID 106825907
2-(4-aminocyclohexyl)oxypyridine-3-carbonitrile
CID 62807946

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)cyclohexyl]oxy-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[4-(hydroxymethyl)cyclohexyl]oxy-3-nitropyridine-4-carbonitrile (CID 106825859) is 2-[4-(hydroxymethyl)cyclohexyl]oxy-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-(hydroxymethyl)cyclohexyl]oxy-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[4-(hydroxymethyl)cyclohexyl]oxy-3-nitropyridine-4-carbonitrile is N#Cc1ccnc(OC2CCC(CO)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[4-(hydroxymethyl)cyclohexyl]oxy-3-nitropyridine-4-carbonitrile?
The InChIKey is VLCVYAKLYZVNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c14-7-10-5-6-15-13(12(10)16(18)19)20-11-3-1-9(8-17)2-4-11/h5-6,9,11,17H,1-4,8H2.
What are the key properties of 2-[4-(hydroxymethyl)cyclohexyl]oxy-3-nitropyridine-4-carbonitrile?
2-[4-(hydroxymethyl)cyclohexyl]oxy-3-nitropyridine-4-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-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 106825859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).