6-prop-2-ynoxy-1,3-benzoxazole

C10H7NO2 — CID 117098389

IUPAC6-prop-2-ynoxy-1,3-benzoxazole
SMILESC#CCOc1ccc2ncoc2c1
InChIInChI=1S/C10H7NO2/c1-2-5-12-8-3-4-9-10(6-8)13-7-11-9/h1,3-4,6-7H,5H2
InChIKeyOPRZESRPTQZYSM-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.84
Rot. Bonds2

About 6-prop-2-ynoxy-1,3-benzoxazole

6-prop-2-ynoxy-1,3-benzoxazole (PubChem CID 117098389) has the molecular formula C10H7NO2 and a molecular weight of 173.17 g/mol. Its IUPAC name is 6-prop-2-ynoxy-1,3-benzoxazole.

Molecular Properties

Compound Name6-prop-2-ynoxy-1,3-benzoxazole
PubChem CID117098389
Molecular FormulaC10H7NO2
Molecular Weight173.17 g/mol
Exact Mass173.05
IUPAC Name6-prop-2-ynoxy-1,3-benzoxazole
SMILESC#CCOc1ccc2ncoc2c1
InChIInChI=1S/C10H7NO2/c1-2-5-12-8-3-4-9-10(6-8)13-7-11-9/h1,3-4,6-7H,5H2
InChIKeyOPRZESRPTQZYSM-UHFFFAOYSA-N
XLogP1.84
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzoxazol-6-yloxymethyl)aniline
CID 117098377
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
6-(piperidin-4-ylmethoxy)-1,3-benzoxazole
CID 84695642
2-(1,3-benzoxazol-6-yloxy)propan-1-amine
CID 117098364
1,3-benzoxazol-6-amine
CID 584120
1,3-benzoxazol-6-ylmethanamine
CID 55219292
2-chloro-5-prop-2-ynoxybenzaldehyde
CID 169409166
6-(1H-pyrazol-4-yl)-1,3-benzoxazole
CID 67417079
1-ethoxy-4-prop-2-ynoxybenzene
CID 20701293
4-prop-2-ynoxybenzenethiol
CID 155088552
2-bromo-1-methyl-4-prop-2-ynoxybenzene
CID 131137666
1-bromo-2-fluoro-4-prop-2-ynoxybenzene
CID 65204026

Frequently Asked Questions

What is the IUPAC name of 6-prop-2-ynoxy-1,3-benzoxazole?
The IUPAC name of 6-prop-2-ynoxy-1,3-benzoxazole (CID 117098389) is 6-prop-2-ynoxy-1,3-benzoxazole.
What is the SMILES notation for 6-prop-2-ynoxy-1,3-benzoxazole?
The canonical SMILES for 6-prop-2-ynoxy-1,3-benzoxazole is C#CCOc1ccc2ncoc2c1.
What is the InChIKey of 6-prop-2-ynoxy-1,3-benzoxazole?
The InChIKey is OPRZESRPTQZYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2/c1-2-5-12-8-3-4-9-10(6-8)13-7-11-9/h1,3-4,6-7H,5H2.
What are the key properties of 6-prop-2-ynoxy-1,3-benzoxazole?
6-prop-2-ynoxy-1,3-benzoxazole has a molecular weight of 173.17 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-ynoxy-1,3-benzoxazole is sourced from PubChem (CID 117098389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).