3-[5-(2,6-dichlorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline

C15H12Cl2N2O — CID 91274575

IUPAC3-[5-(2,6-dichlorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline
SMILESNc1cccc(C2=CC(c3c(Cl)cccc3Cl)ON2)c1
InChIInChI=1S/C15H12Cl2N2O/c16-11-5-2-6-12(17)15(11)14-8-13(19-20-14)9-3-1-4-10(18)7-9/h1-8,14,19H,18H2
InChIKeyVFVZYMGOQSQJNJ-UHFFFAOYSA-N
MW307.18 g/mol
LogP4.19
Rot. Bonds2

About 3-[5-(2,6-dichlorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline

3-[5-(2,6-dichlorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline (PubChem CID 91274575) has the molecular formula C15H12Cl2N2O and a molecular weight of 307.18 g/mol. Its IUPAC name is 3-[5-(2,6-dichlorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-(2,6-dichlorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline
PubChem CID91274575
Molecular FormulaC15H12Cl2N2O
Molecular Weight307.18 g/mol
Exact Mass306.03
IUPAC Name3-[5-(2,6-dichlorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline
SMILESNc1cccc(C2=CC(c3c(Cl)cccc3Cl)ON2)c1
InChIInChI=1S/C15H12Cl2N2O/c16-11-5-2-6-12(17)15(11)14-8-13(19-20-14)9-3-1-4-10(18)7-9/h1-8,14,19H,18H2
InChIKeyVFVZYMGOQSQJNJ-UHFFFAOYSA-N
XLogP4.19
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dichlorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline?
The IUPAC name of 3-[5-(2,6-dichlorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline (CID 91274575) is 3-[5-(2,6-dichlorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline.
What is the SMILES notation for 3-[5-(2,6-dichlorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline?
The canonical SMILES for 3-[5-(2,6-dichlorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline is Nc1cccc(C2=CC(c3c(Cl)cccc3Cl)ON2)c1.
What is the InChIKey of 3-[5-(2,6-dichlorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline?
The InChIKey is VFVZYMGOQSQJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O/c16-11-5-2-6-12(17)15(11)14-8-13(19-20-14)9-3-1-4-10(18)7-9/h1-8,14,19H,18H2.
What are the key properties of 3-[5-(2,6-dichlorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline?
3-[5-(2,6-dichlorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline has a molecular weight of 307.18 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-dichlorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]aniline is sourced from PubChem (CID 91274575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).