3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde

C12H13NO3 — CID 174487885

IUPAC3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde
SMILESCC1(CN2c3ccccc3OC2C=O)CO1
InChIInChI=1S/C12H13NO3/c1-12(8-15-12)7-13-9-4-2-3-5-10(9)16-11(13)6-14/h2-6,11H,7-8H2,1H3
InChIKeyCALIJVLCHXNCAK-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.20
Rot. Bonds3

About 3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde

3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde (PubChem CID 174487885) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde.

Molecular Properties

Compound Name3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde
PubChem CID174487885
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde
SMILESCC1(CN2c3ccccc3OC2C=O)CO1
InChIInChI=1S/C12H13NO3/c1-12(8-15-12)7-13-9-4-2-3-5-10(9)16-11(13)6-14/h2-6,11H,7-8H2,1H3
InChIKeyCALIJVLCHXNCAK-UHFFFAOYSA-N
XLogP1.20
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2-Oxo-benzooxazol-3-yl)-acetic acid isopropyl ester
CID 654527
pentyl (2-oxo-1,3-benzoxazol-3(2H)-yl)acetate
CID 1819916
Ethyl (2-oxo-1,3-benzoxazol-3(2H)-yl)acetate
CID 590460
(2-Oxo-1,3-benzoxazol-3(2H)-yl)acetaldehyde
CID 22405549
3-Allyl-2-(trifluoromethyl)-2,3-dihydro-1,3-benzoxazole
CID 25231248
1-(1,3-Benzoxazol-3(2H)-yl)ethan-1-one
CID 45086282
5-Fluoro-3-[(2-methyloxiran-2-yl)methyl]-1,3-benzoxazol-2-one
CID 87852626
3-propyl-2-(trifluoromethyl)-2H-1,3-benzoxazole
CID 101503412
2-(Difluoromethyl)-2-methyl-3-prop-2-enyl-1,3-benzoxazole
CID 102286562
1-Fluoro-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole
CID 123287760
3-methyl-2-(trifluoromethyl)-2H-1,3-benzoxazole
CID 140144181
3-ethyl-2-(trifluoromethyl)-2H-1,3-benzoxazole
CID 140144192

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde?
The IUPAC name of 3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde (CID 174487885) is 3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde.
What is the SMILES notation for 3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde?
The canonical SMILES for 3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde is CC1(CN2c3ccccc3OC2C=O)CO1.
What is the InChIKey of 3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde?
The InChIKey is CALIJVLCHXNCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-12(8-15-12)7-13-9-4-2-3-5-10(9)16-11(13)6-14/h2-6,11H,7-8H2,1H3.
What are the key properties of 3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde?
3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde has a molecular weight of 219.24 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyloxiran-2-yl)methyl]-2H-1,3-benzoxazole-2-carbaldehyde is sourced from PubChem (CID 174487885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).