3-(3-methyl-1,2-benzoxazol-6-yl)butanal

C12H13NO2 — CID 117291443

IUPAC3-(3-methyl-1,2-benzoxazol-6-yl)butanal
SMILESCc1noc2cc(C(C)CC=O)ccc12
InChIInChI=1S/C12H13NO2/c1-8(5-6-14)10-3-4-11-9(2)13-15-12(11)7-10/h3-4,6-8H,5H2,1-2H3
InChIKeyXICRXZFPCCIKHG-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.83
Rot. Bonds3

About 3-(3-methyl-1,2-benzoxazol-6-yl)butanal

3-(3-methyl-1,2-benzoxazol-6-yl)butanal (PubChem CID 117291443) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(3-methyl-1,2-benzoxazol-6-yl)butanal.

Molecular Properties

Compound Name3-(3-methyl-1,2-benzoxazol-6-yl)butanal
PubChem CID117291443
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-(3-methyl-1,2-benzoxazol-6-yl)butanal
SMILESCc1noc2cc(C(C)CC=O)ccc12
InChIInChI=1S/C12H13NO2/c1-8(5-6-14)10-3-4-11-9(2)13-15-12(11)7-10/h3-4,6-8H,5H2,1-2H3
InChIKeyXICRXZFPCCIKHG-UHFFFAOYSA-N
XLogP2.83
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.83
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

3,5-Dimethyl-4-phenylisoxazole
CID 5325760
3-Methyl-1,2-benzoxazole
CID 4068104
Isoxazole, 5-(4-methylphenyl)-3-phenyl-
CID 296680
3-[2-(1-Benzylpiperidin-4-yl)ethyl]-6-cyclohexyl-1,2-benzoxazole
CID 53318265
1,2-Benzisoxazole-6-acetic acid, 3-(p-fluorophenyl)-alpha-methyl-
CID 3043971
5-(4-Methylphenyl)isoxazole-3-carboxaldehyde
CID 16217817
(NZ)-N-(3-ethyl-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine
CID 5895218
3-Butyl-6-phenyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime
CID 6285086
1-[4-(3,5-Dimethyl-1,2-oxazol-4-yl)phenyl]ethan-1-one
CID 19596259
4-(3,5-Dimethylisoxazol-4-yl)benzaldehyde
CID 51063711
3-Ethyl-1,2-benzisoxazole
CID 365023
1,2-Benzisoxazole-7-acetic acid, alpha-methyl-3-phenyl-
CID 3054965

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2-benzoxazol-6-yl)butanal?
The IUPAC name of 3-(3-methyl-1,2-benzoxazol-6-yl)butanal (CID 117291443) is 3-(3-methyl-1,2-benzoxazol-6-yl)butanal.
What is the SMILES notation for 3-(3-methyl-1,2-benzoxazol-6-yl)butanal?
The canonical SMILES for 3-(3-methyl-1,2-benzoxazol-6-yl)butanal is Cc1noc2cc(C(C)CC=O)ccc12.
What is the InChIKey of 3-(3-methyl-1,2-benzoxazol-6-yl)butanal?
The InChIKey is XICRXZFPCCIKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-8(5-6-14)10-3-4-11-9(2)13-15-12(11)7-10/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 3-(3-methyl-1,2-benzoxazol-6-yl)butanal?
3-(3-methyl-1,2-benzoxazol-6-yl)butanal has a molecular weight of 203.24 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2-benzoxazol-6-yl)butanal is sourced from PubChem (CID 117291443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).