4-chloro-3-(1,2-oxazol-5-yl)aniline

C9H7ClN2O — CID 82606018

IUPAC4-chloro-3-(1,2-oxazol-5-yl)aniline
SMILESNc1ccc(Cl)c(-c2ccno2)c1
InChIInChI=1S/C9H7ClN2O/c10-8-2-1-6(11)5-7(8)9-3-4-12-13-9/h1-5H,11H2
InChIKeyHXCCZTFBOWQRLV-UHFFFAOYSA-N
MW194.62 g/mol
LogP2.58
Rot. Bonds1

About 4-chloro-3-(1,2-oxazol-5-yl)aniline

4-chloro-3-(1,2-oxazol-5-yl)aniline (PubChem CID 82606018) has the molecular formula C9H7ClN2O and a molecular weight of 194.62 g/mol. Its IUPAC name is 4-chloro-3-(1,2-oxazol-5-yl)aniline.

Molecular Properties

Compound Name4-chloro-3-(1,2-oxazol-5-yl)aniline
PubChem CID82606018
Molecular FormulaC9H7ClN2O
Molecular Weight194.62 g/mol
Exact Mass194.02
IUPAC Name4-chloro-3-(1,2-oxazol-5-yl)aniline
SMILESNc1ccc(Cl)c(-c2ccno2)c1
InChIInChI=1S/C9H7ClN2O/c10-8-2-1-6(11)5-7(8)9-3-4-12-13-9/h1-5H,11H2
InChIKeyHXCCZTFBOWQRLV-UHFFFAOYSA-N
XLogP2.58
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 52.58
H-Bond Donors ≤ 51
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 4-chloro-3-(1,2-oxazol-5-yl)aniline?
The IUPAC name of 4-chloro-3-(1,2-oxazol-5-yl)aniline (CID 82606018) is 4-chloro-3-(1,2-oxazol-5-yl)aniline.
What is the SMILES notation for 4-chloro-3-(1,2-oxazol-5-yl)aniline?
The canonical SMILES for 4-chloro-3-(1,2-oxazol-5-yl)aniline is Nc1ccc(Cl)c(-c2ccno2)c1.
What is the InChIKey of 4-chloro-3-(1,2-oxazol-5-yl)aniline?
The InChIKey is HXCCZTFBOWQRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O/c10-8-2-1-6(11)5-7(8)9-3-4-12-13-9/h1-5H,11H2.
What are the key properties of 4-chloro-3-(1,2-oxazol-5-yl)aniline?
4-chloro-3-(1,2-oxazol-5-yl)aniline has a molecular weight of 194.62 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1,2-oxazol-5-yl)aniline is sourced from PubChem (CID 82606018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).