2-but-2-enyl-1,3-benzoxazole

C11H11NO — CID 86020978

IUPAC2-but-2-enyl-1,3-benzoxazole
SMILESCC=CCc1nc2ccccc2o1
InChIInChI=1S/C11H11NO/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h2-7H,8H2,1H3
InChIKeyAKJQOYJWXBCNBM-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.95
Rot. Bonds2

About 2-but-2-enyl-1,3-benzoxazole

2-but-2-enyl-1,3-benzoxazole (PubChem CID 86020978) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-but-2-enyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-but-2-enyl-1,3-benzoxazole
PubChem CID86020978
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name2-but-2-enyl-1,3-benzoxazole
SMILESCC=CCc1nc2ccccc2o1
InChIInChI=1S/C11H11NO/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h2-7H,8H2,1H3
InChIKeyAKJQOYJWXBCNBM-UHFFFAOYSA-N
XLogP2.95
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1,3-benzoxazole
CID 23239
1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322
1-(1,3-benzoxazol-2-yl)-4-methylpentan-2-amine
CID 43118594
2-pentyl-1,3-benzoxazole
CID 23425
3-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-5-ethyl-6-methyl-1H-pyridin-2-one
CID 10469706
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
1-(1,3-benzoxazol-2-yl)-5-methylhexan-2-amine
CID 43118542
N-[3-(1,3-benzoxazol-2-yl)propyl]formamide
CID 87717717
1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine
CID 66217967
2-[(2R)-2-phenylpropyl]-1,3-benzoxazole
CID 134964619
1,3-benzoxazol-2-ylmethanesulfonic acid
CID 12745947
2-[(4-tert-butylphenyl)methyl]-1,3-benzoxazole
CID 132966346

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enyl-1,3-benzoxazole?
The IUPAC name of 2-but-2-enyl-1,3-benzoxazole (CID 86020978) is 2-but-2-enyl-1,3-benzoxazole.
What is the SMILES notation for 2-but-2-enyl-1,3-benzoxazole?
The canonical SMILES for 2-but-2-enyl-1,3-benzoxazole is CC=CCc1nc2ccccc2o1.
What is the InChIKey of 2-but-2-enyl-1,3-benzoxazole?
The InChIKey is AKJQOYJWXBCNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h2-7H,8H2,1H3.
What are the key properties of 2-but-2-enyl-1,3-benzoxazole?
2-but-2-enyl-1,3-benzoxazole has a molecular weight of 173.21 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enyl-1,3-benzoxazole is sourced from PubChem (CID 86020978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).