3-(5-chloro-6-methyl-1,2-benzoxazol-3-yl)aniline

C14H11ClN2O — CID 82105917

IUPAC3-(5-chloro-6-methyl-1,2-benzoxazol-3-yl)aniline
SMILESCc1cc2onc(-c3cccc(N)c3)c2cc1Cl
InChIInChI=1S/C14H11ClN2O/c1-8-5-13-11(7-12(8)15)14(17-18-13)9-3-2-4-10(16)6-9/h2-7H,16H2,1H3
InChIKeyWGPQPLQLAHLMBI-UHFFFAOYSA-N
MW258.71 g/mol
LogP4.04
Rot. Bonds1

About 3-(5-chloro-6-methyl-1,2-benzoxazol-3-yl)aniline

3-(5-chloro-6-methyl-1,2-benzoxazol-3-yl)aniline (PubChem CID 82105917) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 3-(5-chloro-6-methyl-1,2-benzoxazol-3-yl)aniline.

Molecular Properties

Compound Name3-(5-chloro-6-methyl-1,2-benzoxazol-3-yl)aniline
PubChem CID82105917
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name3-(5-chloro-6-methyl-1,2-benzoxazol-3-yl)aniline
SMILESCc1cc2onc(-c3cccc(N)c3)c2cc1Cl
InChIInChI=1S/C14H11ClN2O/c1-8-5-13-11(7-12(8)15)14(17-18-13)9-3-2-4-10(16)6-9/h2-7H,16H2,1H3
InChIKeyWGPQPLQLAHLMBI-UHFFFAOYSA-N
XLogP4.04
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-6-methoxy-3-phenyl-1,2-benzoxazole
CID 15084637
4-(3-aminophenyl)-5-methyl-1,2-oxazol-3-amine
CID 90655987
3-(4-chloro-2-methylphenyl)aniline
CID 172652401
6-fluoro-3-(3-methylphenyl)-1,2-benzoxazole
CID 142050356
3-[2-(2-methylphenyl)phenyl]aniline
CID 174293524
3-(2-chlorophenyl)aniline;ethane
CID 142211425
3-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103844013
3-[3-(2,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 97057805
6-chloro-3-phenyl-1,2-benzoxazole;methanamine;prop-1-ene
CID 174369929
3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole
CID 39097570
3-(1-methylisoquinolin-5-yl)aniline
CID 143050225
3-[2-[2-(3-aminophenyl)phenyl]phenyl]aniline
CID 18003218

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-6-methyl-1,2-benzoxazol-3-yl)aniline?
The IUPAC name of 3-(5-chloro-6-methyl-1,2-benzoxazol-3-yl)aniline (CID 82105917) is 3-(5-chloro-6-methyl-1,2-benzoxazol-3-yl)aniline.
What is the SMILES notation for 3-(5-chloro-6-methyl-1,2-benzoxazol-3-yl)aniline?
The canonical SMILES for 3-(5-chloro-6-methyl-1,2-benzoxazol-3-yl)aniline is Cc1cc2onc(-c3cccc(N)c3)c2cc1Cl.
What is the InChIKey of 3-(5-chloro-6-methyl-1,2-benzoxazol-3-yl)aniline?
The InChIKey is WGPQPLQLAHLMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c1-8-5-13-11(7-12(8)15)14(17-18-13)9-3-2-4-10(16)6-9/h2-7H,16H2,1H3.
What are the key properties of 3-(5-chloro-6-methyl-1,2-benzoxazol-3-yl)aniline?
3-(5-chloro-6-methyl-1,2-benzoxazol-3-yl)aniline has a molecular weight of 258.71 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-6-methyl-1,2-benzoxazol-3-yl)aniline is sourced from PubChem (CID 82105917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).