2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole

C17H12Br2N2O4 — CID 160787627

IUPAC2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole
SMILESBrCc1noc2ccccc12.O=C(O)C(Br)c1noc2ccccc12
InChIInChI=1S/C9H6BrNO3.C8H6BrNO/c10-7(9(12)13)8-5-3-1-2-4-6(5)14-11-8;9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4,7H,(H,12,13);1-4H,5H2
InChIKeySBKMAOJRSUHSLW-UHFFFAOYSA-N
MW468.10 g/mol
LogP5.07
Rot. Bonds3

About 2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole

2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole (PubChem CID 160787627) has the molecular formula C17H12Br2N2O4 and a molecular weight of 468.10 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole
PubChem CID160787627
Molecular FormulaC17H12Br2N2O4
Molecular Weight468.10 g/mol
Exact Mass465.92
IUPAC Name2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole
SMILESBrCc1noc2ccccc12.O=C(O)C(Br)c1noc2ccccc12
InChIInChI=1S/C9H6BrNO3.C8H6BrNO/c10-7(9(12)13)8-5-3-1-2-4-6(5)14-11-8;9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4,7H,(H,12,13);1-4H,5H2
InChIKeySBKMAOJRSUHSLW-UHFFFAOYSA-N
XLogP5.07
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.10
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(bromomethyl)-1,2-benzoxazole
CID 3499189
3-amino-2-(1,2-benzoxazol-3-yl)propanoic acid
CID 82396094
2-(1,2-benzoxazol-3-yl)-1-methoxyethanol
CID 152805743
3-(2-methylpropyl)-1,2-benzoxazole
CID 20826787
3-(3-bromopropyl)-1,2-benzoxazole
CID 118498285
1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid
CID 167261210
benzyl 2-(1,2-benzoxazol-3-yl)propanoate
CID 134527830
N-(benzenesulfonyl)-2-(1,2-benzoxazol-3-yl)acetamide
CID 25122234
2-(1,2-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 15167155
2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 43082127
3-(bromomethyl)-1,2-benzoxazol-5-ol
CID 119090322
2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40647246

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole (CID 160787627) is 2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole is BrCc1noc2ccccc12.O=C(O)C(Br)c1noc2ccccc12.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole?
The InChIKey is SBKMAOJRSUHSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO3.C8H6BrNO/c10-7(9(12)13)8-5-3-1-2-4-6(5)14-11-8;9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4,7H,(H,12,13);1-4H,5H2.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole?
2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole has a molecular weight of 468.10 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole is sourced from PubChem (CID 160787627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).