2-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,3-benzoxazole

C15H13NO — CID 142275370

IUPAC2-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,3-benzoxazole
SMILESCC1=CC=C(c2nc3ccccc3o2)C=CC1
InChIInChI=1S/C15H13NO/c1-11-5-4-6-12(10-9-11)15-16-13-7-2-3-8-14(13)17-15/h2-4,6-10H,5H2,1H3
InChIKeyBDDDCBBGQKUWOX-UHFFFAOYSA-N
MW223.28 g/mol
LogP4.12
Rot. Bonds1

About 2-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,3-benzoxazole

2-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,3-benzoxazole (PubChem CID 142275370) has the molecular formula C15H13NO and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,3-benzoxazole
PubChem CID142275370
Molecular FormulaC15H13NO
Molecular Weight223.28 g/mol
Exact Mass223.10
IUPAC Name2-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,3-benzoxazole
SMILESCC1=CC=C(c2nc3ccccc3o2)C=CC1
InChIInChI=1S/C15H13NO/c1-11-5-4-6-12(10-9-11)15-16-13-7-2-3-8-14(13)17-15/h2-4,6-10H,5H2,1H3
InChIKeyBDDDCBBGQKUWOX-UHFFFAOYSA-N
XLogP4.12
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,3-benzoxazol-2-yl)cyclohexa-2,4-dien-1-one
CID 19427209
2-(3,5-dimethylphenyl)-1,3-benzoxazole
CID 23722944
2-[5-(1,3-benzoxazol-2-yl)-2,4-dimethylphenyl]-1,3-benzoxazole
CID 102587552
2-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 651855
2-(10-methylphenanthren-9-yl)-1,3-benzoxazole
CID 145303494
2-methyl-1,3-benzoxazole;hydroiodide
CID 173239449
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-pyridin-4-yl-1,3-benzoxazole
CID 16804
2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
2-(1-benzofuran-2-yl)-1,3-benzoxazole
CID 9323121
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
2-[3-methoxy-4-(piperidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-benzoxazole
CID 142880548

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,3-benzoxazole?
The IUPAC name of 2-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,3-benzoxazole (CID 142275370) is 2-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,3-benzoxazole is CC1=CC=C(c2nc3ccccc3o2)C=CC1.
What is the InChIKey of 2-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,3-benzoxazole?
The InChIKey is BDDDCBBGQKUWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO/c1-11-5-4-6-12(10-9-11)15-16-13-7-2-3-8-14(13)17-15/h2-4,6-10H,5H2,1H3.
What are the key properties of 2-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,3-benzoxazole?
2-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,3-benzoxazole has a molecular weight of 223.28 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 142275370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).