2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde

C12H15NO2 — CID 142016947

IUPAC2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde
SMILESCCCCc1nc2c(o1)CC(C=O)C=C2
InChIInChI=1S/C12H15NO2/c1-2-3-4-12-13-10-6-5-9(8-14)7-11(10)15-12/h5-6,8-9H,2-4,7H2,1H3
InChIKeyJHUUDBSSHNANJC-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.40
Rot. Bonds4

About 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde

2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde (PubChem CID 142016947) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde.

Molecular Properties

Compound Name2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde
PubChem CID142016947
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde
SMILESCCCCc1nc2c(o1)CC(C=O)C=C2
InChIInChI=1S/C12H15NO2/c1-2-3-4-12-13-10-6-5-9(8-14)7-11(10)15-12/h5-6,8-9H,2-4,7H2,1H3
InChIKeyJHUUDBSSHNANJC-UHFFFAOYSA-N
XLogP2.40
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde;ethane;1,1,1-trifluoropropane
CID 142016946
5-Fluoro-2-methyl-6,7-dihydro-1,3-benzoxazole
CID 142292439
2-Ethyl-5-fluoro-6,7-dihydro-1,3-benzoxazole
CID 142292476
Ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
CID 142292477
2-Methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
CID 142292478
2,6-Dimethyl-6,7-dihydro-1,3-benzoxazole
CID 90363971
2,5-Dimethyl-6,7-dihydro-1,3-benzoxazole
CID 90363986
2-methyl-6,6a-dihydro-5aH-cyclopropa[g][1,3]benzoxazole
CID 117634161
2-Ethyl-6,7-dihydro-1,3-benzoxazole
CID 123666826
ethane;2-methyl-7,8-dihydro-6H-cyclohepta[d][1,3]oxazole
CID 142256796
1-(6,7-Dihydro-1,3-benzoxazol-2-yl)-2-(iodomethyl)-4-methylpentan-1-one
CID 142265057
Ethane;5-fluoro-2-methyl-6,7-dihydro-1,3-benzoxazole
CID 142292494

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde?
The IUPAC name of 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde (CID 142016947) is 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde.
What is the SMILES notation for 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde?
The canonical SMILES for 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde is CCCCc1nc2c(o1)CC(C=O)C=C2.
What is the InChIKey of 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde?
The InChIKey is JHUUDBSSHNANJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-3-4-12-13-10-6-5-9(8-14)7-11(10)15-12/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde?
2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde has a molecular weight of 205.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde is sourced from PubChem (CID 142016947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).