3-deuterio-1,2-benzoxazole

C7H5NO — CID 175821692

IUPAC3-deuterio-1,2-benzoxazole
SMILES[2H]c1noc2ccccc12
InChIInChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H/i5D
InChIKeyKTZQTRPPVKQPFO-UICOGKGYSA-N
MW120.13 g/mol
LogP1.83
Rot. Bonds

About 3-deuterio-1,2-benzoxazole

3-deuterio-1,2-benzoxazole (PubChem CID 175821692) has the molecular formula C7H5NO and a molecular weight of 120.13 g/mol. Its IUPAC name is 3-deuterio-1,2-benzoxazole.

Molecular Properties

Compound Name3-deuterio-1,2-benzoxazole
PubChem CID175821692
Molecular FormulaC7H5NO
Molecular Weight120.13 g/mol
Exact Mass120.04
IUPAC Name3-deuterio-1,2-benzoxazole
SMILES[2H]c1noc2ccccc12
InChIInChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H/i5D
InChIKeyKTZQTRPPVKQPFO-UICOGKGYSA-N
XLogP1.83
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.13
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-Benzisoxazole
CID 71073
Isoxazole, 5-phenyl-
CID 136800
1,2-Benzoxazol-3-amine
CID 2779749
3-Methyl-1,2-benzoxazole
CID 4068104
5-Nitrobenzisoxazole
CID 142385
1,2-Benzoxazole-5-sulfonyl chloride
CID 15158613
5-(4-Fluorophenyl)isoxazole
CID 2774719
5-Bromo-1,2-benzoxazole
CID 12003029
3-Ethyl-1,2-benzisoxazole
CID 365023
3-Chloro-1,2-benzoxazole
CID 2779780
1,2-Benzisoxazole, 3-(bromomethyl)-
CID 3499189
1,2-Benzisoxazole-3-carboxaldehyde
CID 11788372

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-1,2-benzoxazole?
The IUPAC name of 3-deuterio-1,2-benzoxazole (CID 175821692) is 3-deuterio-1,2-benzoxazole.
What is the SMILES notation for 3-deuterio-1,2-benzoxazole?
The canonical SMILES for 3-deuterio-1,2-benzoxazole is [2H]c1noc2ccccc12.
What is the InChIKey of 3-deuterio-1,2-benzoxazole?
The InChIKey is KTZQTRPPVKQPFO-UICOGKGYSA-N. The full InChI is InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H/i5D.
What are the key properties of 3-deuterio-1,2-benzoxazole?
3-deuterio-1,2-benzoxazole has a molecular weight of 120.13 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-1,2-benzoxazole is sourced from PubChem (CID 175821692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).