3-N-(1,3-oxazol-2-yl)benzene-1,3-diamine

C9H9N3O — CID 66720785

IUPAC3-N-(1,3-oxazol-2-yl)benzene-1,3-diamine
SMILESNc1cccc(Nc2ncco2)c1
InChIInChI=1S/C9H9N3O/c10-7-2-1-3-8(6-7)12-9-11-4-5-13-9/h1-6H,10H2,(H,11,12)
InChIKeyBGXXLKNLLJELND-UHFFFAOYSA-N
MW175.19 g/mol
LogP2.00
Rot. Bonds2

About 3-N-(1,3-oxazol-2-yl)benzene-1,3-diamine

3-N-(1,3-oxazol-2-yl)benzene-1,3-diamine (PubChem CID 66720785) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-N-(1,3-oxazol-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1,3-oxazol-2-yl)benzene-1,3-diamine
PubChem CID66720785
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name3-N-(1,3-oxazol-2-yl)benzene-1,3-diamine
SMILESNc1cccc(Nc2ncco2)c1
InChIInChI=1S/C9H9N3O/c10-7-2-1-3-8(6-7)12-9-11-4-5-13-9/h1-6H,10H2,(H,11,12)
InChIKeyBGXXLKNLLJELND-UHFFFAOYSA-N
XLogP2.00
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-N-(1,3-oxazol-2-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-(1,3-oxazol-2-yl)benzene-1,3-diamine (CID 66720785) is 3-N-(1,3-oxazol-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(1,3-oxazol-2-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(1,3-oxazol-2-yl)benzene-1,3-diamine is Nc1cccc(Nc2ncco2)c1.
What is the InChIKey of 3-N-(1,3-oxazol-2-yl)benzene-1,3-diamine?
The InChIKey is BGXXLKNLLJELND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c10-7-2-1-3-8(6-7)12-9-11-4-5-13-9/h1-6H,10H2,(H,11,12).
What are the key properties of 3-N-(1,3-oxazol-2-yl)benzene-1,3-diamine?
3-N-(1,3-oxazol-2-yl)benzene-1,3-diamine has a molecular weight of 175.19 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-oxazol-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 66720785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).