4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile

C15H12N2O4 — CID 115969402

IUPAC4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(OCc2ccc(CO)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O4/c16-8-13-5-6-15(14(7-13)17(19)20)21-10-12-3-1-11(9-18)2-4-12/h1-7,18H,9-10H2
InChIKeyVYRSNMMVCILAAS-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.54
Rot. Bonds5

About 4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile

4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile (PubChem CID 115969402) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile
PubChem CID115969402
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(OCc2ccc(CO)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O4/c16-8-13-5-6-15(14(7-13)17(19)20)21-10-12-3-1-11(9-18)2-4-12/h1-7,18H,9-10H2
InChIKeyVYRSNMMVCILAAS-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-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319804
[4-[(4-methoxy-2-nitrophenoxy)methyl]phenyl]methanol
CID 110005212
[4-[(3,5-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 105404109
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 82917501
3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 110005223
4-[(5-methyl-2-nitrophenoxy)methyl]benzonitrile
CID 41459059
4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile
CID 112560732
3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 62919934
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile
CID 133455288
4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile
CID 63904982
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile
CID 80606130
4-[(2-amino-3-pyridinyl)methoxy]-3-nitrobenzonitrile
CID 62468365

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile?
The IUPAC name of 4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile (CID 115969402) is 4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile is N#Cc1ccc(OCc2ccc(CO)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile?
The InChIKey is VYRSNMMVCILAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c16-8-13-5-6-15(14(7-13)17(19)20)21-10-12-3-1-11(9-18)2-4-12/h1-7,18H,9-10H2.
What are the key properties of 4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile?
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile 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 4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile is sourced from PubChem (CID 115969402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).