4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide

C12H10N2O2 — CID 170473258

IUPAC4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide
SMILESCc1nc2cc(C#CCC(N)=O)ccc2o1
InChIInChI=1S/C12H10N2O2/c1-8-14-10-7-9(3-2-4-12(13)15)5-6-11(10)16-8/h5-7H,4H2,1H3,(H2,13,15)
InChIKeyQILJBYXRKVRICY-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.36
Rot. Bonds1

About 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide

4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide (PubChem CID 170473258) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide.

Molecular Properties

Compound Name4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide
PubChem CID170473258
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide
SMILESCc1nc2cc(C#CCC(N)=O)ccc2o1
InChIInChI=1S/C12H10N2O2/c1-8-14-10-7-9(3-2-4-12(13)15)5-6-11(10)16-8/h5-7H,4H2,1H3,(H2,13,15)
InChIKeyQILJBYXRKVRICY-UHFFFAOYSA-N
XLogP1.36
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methylbenzoxazole
CID 7225
Benzoxazole, 2-(phenylmethyl)-
CID 16179
Benzoxazole, 2-methyl-5-phenyl-
CID 112786
Benzenamine, 4-(2-benzoxazolyl)-
CID 88733
L 697639
CID 60832
L 696229
CID 72352
Benzoxazole, 2-phenyl-
CID 70030
2-p-Tolylbenzoxazole
CID 70039
2-(4-Aminophenyl)benzoxazol-5-amine
CID 614385
L 696040
CID 131887
Benzoxazole, 2,2'-(1,2-ethenediyl)bis(5-methyl-
CID 5332173
2,5-Dimethylbenzoxazole
CID 21884

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide?
The IUPAC name of 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide (CID 170473258) is 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide.
What is the SMILES notation for 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide?
The canonical SMILES for 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide is Cc1nc2cc(C#CCC(N)=O)ccc2o1.
What is the InChIKey of 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide?
The InChIKey is QILJBYXRKVRICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-8-14-10-7-9(3-2-4-12(13)15)5-6-11(10)16-8/h5-7H,4H2,1H3,(H2,13,15).
What are the key properties of 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide?
4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide has a molecular weight of 214.22 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide is sourced from PubChem (CID 170473258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).