6-[2-(hydroxymethyl)phenoxy]-5-nitropyridine-3-carbonitrile

C13H9N3O4 — CID 107713407

IUPAC6-[2-(hydroxymethyl)phenoxy]-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(Oc2ccccc2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9N3O4/c14-6-9-5-11(16(18)19)13(15-7-9)20-12-4-2-1-3-10(12)8-17/h1-5,7,17H,8H2
InChIKeyBROCAFABFCHBDK-UHFFFAOYSA-N
MW271.23 g/mol
LogP2.15
Rot. Bonds4

About 6-[2-(hydroxymethyl)phenoxy]-5-nitropyridine-3-carbonitrile

6-[2-(hydroxymethyl)phenoxy]-5-nitropyridine-3-carbonitrile (PubChem CID 107713407) has the molecular formula C13H9N3O4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)phenoxy]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)phenoxy]-5-nitropyridine-3-carbonitrile
PubChem CID107713407
Molecular FormulaC13H9N3O4
Molecular Weight271.23 g/mol
Exact Mass271.06
IUPAC Name6-[2-(hydroxymethyl)phenoxy]-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(Oc2ccccc2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9N3O4/c14-6-9-5-11(16(18)19)13(15-7-9)20-12-4-2-1-3-10(12)8-17/h1-5,7,17H,8H2
InChIKeyBROCAFABFCHBDK-UHFFFAOYSA-N
XLogP2.15
TPSA109.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 52.15
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-nitro-4-pyridinyl)oxy]phenyl]methanol
CID 107713386
[2-(2-nitrophenoxy)phenyl]methanol
CID 54915252
3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile
CID 107713623
[2-(4-methyl-2-nitrophenoxy)phenyl]methanol
CID 61311271
[2-[(6-methoxy-3-nitro-2-pyridinyl)oxy]phenyl]methanol
CID 107713456
[4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol
CID 63653967
5-nitro-6-[2-(propan-2-ylamino)ethoxy]pyridine-3-carbonitrile
CID 103473272
[2-(5-chloro-2-nitrophenoxy)phenyl]methanol
CID 62304673
3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide
CID 107713461
4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile
CID 10684609
4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile
CID 80631592
3-(2-nitrophenoxy)benzonitrile
CID 9194888

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)phenoxy]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-[2-(hydroxymethyl)phenoxy]-5-nitropyridine-3-carbonitrile (CID 107713407) is 6-[2-(hydroxymethyl)phenoxy]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-(hydroxymethyl)phenoxy]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-[2-(hydroxymethyl)phenoxy]-5-nitropyridine-3-carbonitrile is N#Cc1cnc(Oc2ccccc2CO)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[2-(hydroxymethyl)phenoxy]-5-nitropyridine-3-carbonitrile?
The InChIKey is BROCAFABFCHBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4/c14-6-9-5-11(16(18)19)13(15-7-9)20-12-4-2-1-3-10(12)8-17/h1-5,7,17H,8H2.
What are the key properties of 6-[2-(hydroxymethyl)phenoxy]-5-nitropyridine-3-carbonitrile?
6-[2-(hydroxymethyl)phenoxy]-5-nitropyridine-3-carbonitrile has a molecular weight of 271.23 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)phenoxy]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 107713407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).