2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole

C14H9BrN2O3 — CID 95911820

IUPAC2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2nc(-c3cccc(CBr)c3)oc2c1
InChIInChI=1S/C14H9BrN2O3/c15-8-9-2-1-3-10(6-9)14-16-12-5-4-11(17(18)19)7-13(12)20-14/h1-7H,8H2
InChIKeyDSZDNYNTWFNGPP-UHFFFAOYSA-N
MW333.14 g/mol
LogP4.30
Rot. Bonds3

About 2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole

2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole (PubChem CID 95911820) has the molecular formula C14H9BrN2O3 and a molecular weight of 333.14 g/mol. Its IUPAC name is 2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole
PubChem CID95911820
Molecular FormulaC14H9BrN2O3
Molecular Weight333.14 g/mol
Exact Mass331.98
IUPAC Name2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2nc(-c3cccc(CBr)c3)oc2c1
InChIInChI=1S/C14H9BrN2O3/c15-8-9-2-1-3-10(6-9)14-16-12-5-4-11(17(18)19)7-13(12)20-14/h1-7H,8H2
InChIKeyDSZDNYNTWFNGPP-UHFFFAOYSA-N
XLogP4.30
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 54.30
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-ethylphenyl)-6-nitro-1,3-benzoxazole
CID 25269604
2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole
CID 100817969
prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate
CID 95911828
2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 887499
2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole
CID 91675089
5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole
CID 177345342
2-(3-nitrophenyl)-[1,3]oxazolo[5,4-c]pyridine
CID 59680369
3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid
CID 95911865
2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole
CID 95911084
2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686943
2-(3-iodo-2-methylphenyl)-6-nitro-1,3-benzoxazole
CID 91675085
2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 10245095

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole?
The IUPAC name of 2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole (CID 95911820) is 2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole?
The canonical SMILES for 2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole is O=[N+]([O-])c1ccc2nc(-c3cccc(CBr)c3)oc2c1.
What is the InChIKey of 2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole?
The InChIKey is DSZDNYNTWFNGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O3/c15-8-9-2-1-3-10(6-9)14-16-12-5-4-11(17(18)19)7-13(12)20-14/h1-7H,8H2.
What are the key properties of 2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole?
2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole has a molecular weight of 333.14 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole is sourced from PubChem (CID 95911820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).