4,7-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzoxazole

C9H13NO — CID 70264954

IUPAC4,7-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzoxazole
SMILESCC1=CC=C(C)C2OCNC12
InChIInChI=1S/C9H13NO/c1-6-3-4-7(2)9-8(6)10-5-11-9/h3-4,8-10H,5H2,1-2H3
InChIKeyWOQIPYYAVVQKDD-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.21
Rot. Bonds

About 4,7-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzoxazole

4,7-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzoxazole (PubChem CID 70264954) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 4,7-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name4,7-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzoxazole
PubChem CID70264954
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name4,7-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzoxazole
SMILESCC1=CC=C(C)C2OCNC12
InChIInChI=1S/C9H13NO/c1-6-3-4-7(2)9-8(6)10-5-11-9/h3-4,8-10H,5H2,1-2H3
InChIKeyWOQIPYYAVVQKDD-UHFFFAOYSA-N
XLogP1.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzoxazole?
The IUPAC name of 4,7-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzoxazole (CID 70264954) is 4,7-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 4,7-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 4,7-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzoxazole is CC1=CC=C(C)C2OCNC12.
What is the InChIKey of 4,7-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzoxazole?
The InChIKey is WOQIPYYAVVQKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-6-3-4-7(2)9-8(6)10-5-11-9/h3-4,8-10H,5H2,1-2H3.
What are the key properties of 4,7-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzoxazole?
4,7-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzoxazole has a molecular weight of 151.21 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2,3,3a,7a-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 70264954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).