2-(2-azido-4-chloro-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole

C12H13ClN4O2 — CID 14591299

IUPAC2-(2-azido-4-chloro-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCOc1c(Cl)ccc(C2=NC(C)(C)CO2)c1N=[N+]=[N-]
InChIInChI=1S/C12H13ClN4O2/c1-12(2)6-19-11(15-12)7-4-5-8(13)10(18-3)9(7)16-17-14/h4-5H,6H2,1-3H3
InChIKeyGGEWPJCMJMUHMJ-UHFFFAOYSA-N
MW280.72 g/mol
LogP3.85
Rot. Bonds3

About 2-(2-azido-4-chloro-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole

2-(2-azido-4-chloro-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 14591299) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 2-(2-azido-4-chloro-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(2-azido-4-chloro-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole
PubChem CID14591299
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name2-(2-azido-4-chloro-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCOc1c(Cl)ccc(C2=NC(C)(C)CO2)c1N=[N+]=[N-]
InChIInChI=1S/C12H13ClN4O2/c1-12(2)6-19-11(15-12)7-4-5-8(13)10(18-3)9(7)16-17-14/h4-5H,6H2,1-3H3
InChIKeyGGEWPJCMJMUHMJ-UHFFFAOYSA-N
XLogP3.85
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azido-4-chloro-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-(2-azido-4-chloro-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole (CID 14591299) is 2-(2-azido-4-chloro-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-(2-azido-4-chloro-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-(2-azido-4-chloro-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole is COc1c(Cl)ccc(C2=NC(C)(C)CO2)c1N=[N+]=[N-].
What is the InChIKey of 2-(2-azido-4-chloro-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is GGEWPJCMJMUHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-12(2)6-19-11(15-12)7-4-5-8(13)10(18-3)9(7)16-17-14/h4-5H,6H2,1-3H3.
What are the key properties of 2-(2-azido-4-chloro-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole?
2-(2-azido-4-chloro-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 280.72 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azido-4-chloro-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 14591299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).