7-(bromomethyl)-2-nitro-1,3-benzoxazole

C8H5BrN2O3 — CID 130837894

IUPAC7-(bromomethyl)-2-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1nc2cccc(CBr)c2o1
InChIInChI=1S/C8H5BrN2O3/c9-4-5-2-1-3-6-7(5)14-8(10-6)11(12)13/h1-3H,4H2
InChIKeyGWUZQLDZGVJKMU-UHFFFAOYSA-N
MW257.04 g/mol
LogP2.63
Rot. Bonds2

About 7-(bromomethyl)-2-nitro-1,3-benzoxazole

7-(bromomethyl)-2-nitro-1,3-benzoxazole (PubChem CID 130837894) has the molecular formula C8H5BrN2O3 and a molecular weight of 257.04 g/mol. Its IUPAC name is 7-(bromomethyl)-2-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name7-(bromomethyl)-2-nitro-1,3-benzoxazole
PubChem CID130837894
Molecular FormulaC8H5BrN2O3
Molecular Weight257.04 g/mol
Exact Mass255.95
IUPAC Name7-(bromomethyl)-2-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1nc2cccc(CBr)c2o1
InChIInChI=1S/C8H5BrN2O3/c9-4-5-2-1-3-6-7(5)14-8(10-6)11(12)13/h1-3H,4H2
InChIKeyGWUZQLDZGVJKMU-UHFFFAOYSA-N
XLogP2.63
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.04
LogP ≤ 52.63
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'}

Analyze 7-(bromomethyl)-2-nitro-1,3-benzoxazole 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

2-bromo-7-(bromomethyl)-1,3-benzoxazole
CID 118997386
7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole
CID 130769397
1,2-bis(bromomethyl)benzene;nitromethane
CID 160729854
ethyl 7-nitro-1,3-benzoxazole-2-carboxylate
CID 19994719
7-ethyl-2-propan-2-yl-1,3-benzoxazole
CID 82229866
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
1-(7-nitro-1,3-benzoxazol-2-yl)propan-2-one
CID 83859210
[2-(bromomethyl)-6-nitrophenyl]methanol
CID 133061425
(7-ethyl-1,3-benzoxazol-2-yl)methanamine
CID 82229700
[2-(bromomethyl)-6-nitrophenyl]hydrazine
CID 118855249
1-(bromomethyl)-3-nitronaphthalene
CID 12749181
6-chloro-2-nitro-1,3-benzoxazole
CID 130840630

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-2-nitro-1,3-benzoxazole?
The IUPAC name of 7-(bromomethyl)-2-nitro-1,3-benzoxazole (CID 130837894) is 7-(bromomethyl)-2-nitro-1,3-benzoxazole.
What is the SMILES notation for 7-(bromomethyl)-2-nitro-1,3-benzoxazole?
The canonical SMILES for 7-(bromomethyl)-2-nitro-1,3-benzoxazole is O=[N+]([O-])c1nc2cccc(CBr)c2o1.
What is the InChIKey of 7-(bromomethyl)-2-nitro-1,3-benzoxazole?
The InChIKey is GWUZQLDZGVJKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O3/c9-4-5-2-1-3-6-7(5)14-8(10-6)11(12)13/h1-3H,4H2.
What are the key properties of 7-(bromomethyl)-2-nitro-1,3-benzoxazole?
7-(bromomethyl)-2-nitro-1,3-benzoxazole has a molecular weight of 257.04 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-2-nitro-1,3-benzoxazole is sourced from PubChem (CID 130837894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).