2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile

C9H7BrN2O3 — CID 43141647

IUPAC2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile
SMILESN#CCOc1ccc(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7BrN2O3/c10-6-7-1-2-9(15-4-3-11)8(5-7)12(13)14/h1-2,5H,4,6H2
InChIKeyIAGGIEUIVFDBDW-UHFFFAOYSA-N
MW271.07 g/mol
LogP2.39
Rot. Bonds4

About 2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile

2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile (PubChem CID 43141647) has the molecular formula C9H7BrN2O3 and a molecular weight of 271.07 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile
PubChem CID43141647
Molecular FormulaC9H7BrN2O3
Molecular Weight271.07 g/mol
Exact Mass269.96
IUPAC Name2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile
SMILESN#CCOc1ccc(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7BrN2O3/c10-6-7-1-2-9(15-4-3-11)8(5-7)12(13)14/h1-2,5H,4,6H2
InChIKeyIAGGIEUIVFDBDW-UHFFFAOYSA-N
XLogP2.39
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
4-(bromomethyl)-2-nitro-1-propan-2-yloxybenzene
CID 43141644
4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene
CID 43324624
4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene
CID 43141649
2-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-1,4-dimethylbenzene
CID 63535168
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
CID 4540943
1-[[4-(bromomethyl)-2-nitrophenoxy]methyl]-2,3-difluorobenzene
CID 43659005
4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene
CID 63535169
2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile
CID 82152184
(4-but-2-ynoxy-3-nitrophenyl)methanamine
CID 62311127
4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
CID 107086880

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile?
The IUPAC name of 2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile (CID 43141647) is 2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile?
The canonical SMILES for 2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile is N#CCOc1ccc(CBr)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile?
The InChIKey is IAGGIEUIVFDBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O3/c10-6-7-1-2-9(15-4-3-11)8(5-7)12(13)14/h1-2,5H,4,6H2.
What are the key properties of 2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile?
2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile has a molecular weight of 271.07 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile is sourced from PubChem (CID 43141647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).