3-(3-bromopropyl)-1,2-benzoxazole

C10H10BrNO — CID 118498285

IUPAC3-(3-bromopropyl)-1,2-benzoxazole
SMILESBrCCCc1noc2ccccc12
InChIInChI=1S/C10H10BrNO/c11-7-3-5-9-8-4-1-2-6-10(8)13-12-9/h1-2,4,6H,3,5,7H2
InChIKeyIYXSCXMHDASGAZ-UHFFFAOYSA-N
MW240.10 g/mol
LogP3.16
Rot. Bonds3

About 3-(3-bromopropyl)-1,2-benzoxazole

3-(3-bromopropyl)-1,2-benzoxazole (PubChem CID 118498285) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 3-(3-bromopropyl)-1,2-benzoxazole.

Molecular Properties

Compound Name3-(3-bromopropyl)-1,2-benzoxazole
PubChem CID118498285
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name3-(3-bromopropyl)-1,2-benzoxazole
SMILESBrCCCc1noc2ccccc12
InChIInChI=1S/C10H10BrNO/c11-7-3-5-9-8-4-1-2-6-10(8)13-12-9/h1-2,4,6H,3,5,7H2
InChIKeyIYXSCXMHDASGAZ-UHFFFAOYSA-N
XLogP3.16
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(methoxymethyl)-1,2-benzoxazole
CID 119083448
3-(2-methylpropyl)-1,2-benzoxazole
CID 20826787
S-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate
CID 166506534
3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane
CID 162069739
3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole
CID 18377472
3-(2-bromoethyl)benzo[g][1,2]benzoxazole
CID 39097725
N-(1,2-benzoxazol-3-ylmethyl)-N-benzylethanamine
CID 171690997
1-(1,2-benzoxazol-3-yl)-N-ethylmethanesulfonamide;ethane
CID 144673526
N'-amino-2-(1,2-benzoxazol-3-yl)ethanimidamide
CID 54072134
3-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62668332
2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole
CID 160787627

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropyl)-1,2-benzoxazole?
The IUPAC name of 3-(3-bromopropyl)-1,2-benzoxazole (CID 118498285) is 3-(3-bromopropyl)-1,2-benzoxazole.
What is the SMILES notation for 3-(3-bromopropyl)-1,2-benzoxazole?
The canonical SMILES for 3-(3-bromopropyl)-1,2-benzoxazole is BrCCCc1noc2ccccc12.
What is the InChIKey of 3-(3-bromopropyl)-1,2-benzoxazole?
The InChIKey is IYXSCXMHDASGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c11-7-3-5-9-8-4-1-2-6-10(8)13-12-9/h1-2,4,6H,3,5,7H2.
What are the key properties of 3-(3-bromopropyl)-1,2-benzoxazole?
3-(3-bromopropyl)-1,2-benzoxazole has a molecular weight of 240.10 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)-1,2-benzoxazole is sourced from PubChem (CID 118498285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).