4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile

C14H10BrN3O3 — CID 63881772

IUPAC4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(COc2cc(CBr)ccc2[N+](=O)[O-])ccn1
InChIInChI=1S/C14H10BrN3O3/c15-7-10-1-2-13(18(19)20)14(6-10)21-9-11-3-4-17-12(5-11)8-16/h1-6H,7,9H2
InChIKeyJYVPDZITKPCDCT-UHFFFAOYSA-N
MW348.16 g/mol
LogP3.34
Rot. Bonds5

About 4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile

4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 63881772) has the molecular formula C14H10BrN3O3 and a molecular weight of 348.16 g/mol. Its IUPAC name is 4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile
PubChem CID63881772
Molecular FormulaC14H10BrN3O3
Molecular Weight348.16 g/mol
Exact Mass346.99
IUPAC Name4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(COc2cc(CBr)ccc2[N+](=O)[O-])ccn1
InChIInChI=1S/C14H10BrN3O3/c15-7-10-1-2-13(18(19)20)14(6-10)21-9-11-3-4-17-12(5-11)8-16/h1-6H,7,9H2
InChIKeyJYVPDZITKPCDCT-UHFFFAOYSA-N
XLogP3.34
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63885407
4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63884634
4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63884238
4-[(4-formyl-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63881950
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene
CID 63534712
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene
CID 114930608
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
N-methyl-1-[4-nitro-3-(pyridin-4-ylmethoxy)phenyl]methanamine
CID 62115688
4-[(5-methyl-2-nitrophenoxy)methyl]benzonitrile
CID 41459059
4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene
CID 114850357
2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine
CID 62116788
4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene
CID 62114705

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile (CID 63881772) is 4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile is N#Cc1cc(COc2cc(CBr)ccc2[N+](=O)[O-])ccn1.
What is the InChIKey of 4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is JYVPDZITKPCDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O3/c15-7-10-1-2-13(18(19)20)14(6-10)21-9-11-3-4-17-12(5-11)8-16/h1-6H,7,9H2.
What are the key properties of 4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile?
4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 348.16 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63881772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).