2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile

C15H12N2O4 — CID 43319804

IUPAC2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O4/c16-8-12-3-1-2-4-13(12)10-21-15-6-5-11(9-18)7-14(15)17(19)20/h1-7,18H,9-10H2
InChIKeyIQVBUAAZGIKYDC-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.54
Rot. Bonds5

About 2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile

2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile (PubChem CID 43319804) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile
PubChem CID43319804
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O4/c16-8-12-3-1-2-4-13(12)10-21-15-6-5-11(9-18)7-14(15)17(19)20/h1-7,18H,9-10H2
InChIKeyIQVBUAAZGIKYDC-UHFFFAOYSA-N
XLogP2.54
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319843
[4-[(2-bromophenyl)methoxy]-3-nitrophenyl]methanol
CID 43137760
2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile
CID 122143691
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile
CID 115969402
[4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol
CID 63653967
2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 47214179
[4-[(2,6-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 114930513
[3-nitro-4-(2-phenylethoxy)phenyl]methanol
CID 29003909
[4-[(3,5-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 105404109
[4-[(4-fluoro-2-methylphenyl)methoxy]-3-nitrophenyl]methanol
CID 114346258
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 82917501
4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene
CID 43141649

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile (CID 43319804) is 2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(CO)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile?
The InChIKey is IQVBUAAZGIKYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c16-8-12-3-1-2-4-13(12)10-21-15-6-5-11(9-18)7-14(15)17(19)20/h1-7,18H,9-10H2.
What are the key properties of 2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile?
2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile has a molecular weight of 284.27 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile is sourced from PubChem (CID 43319804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).