3-(5,7-dichloro-1,3-benzoxazol-2-yl)benzaldehyde

C14H7Cl2NO2 — CID 50850274

IUPAC3-(5,7-dichloro-1,3-benzoxazol-2-yl)benzaldehyde
SMILESO=Cc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1
InChIInChI=1S/C14H7Cl2NO2/c15-10-5-11(16)13-12(6-10)17-14(19-13)9-3-1-2-8(4-9)7-18/h1-7H
InChIKeyKEMAEHUKJVMVKL-UHFFFAOYSA-N
MW292.12 g/mol
LogP4.61
Rot. Bonds2

About 3-(5,7-dichloro-1,3-benzoxazol-2-yl)benzaldehyde

3-(5,7-dichloro-1,3-benzoxazol-2-yl)benzaldehyde (PubChem CID 50850274) has the molecular formula C14H7Cl2NO2 and a molecular weight of 292.12 g/mol. Its IUPAC name is 3-(5,7-dichloro-1,3-benzoxazol-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-(5,7-dichloro-1,3-benzoxazol-2-yl)benzaldehyde
PubChem CID50850274
Molecular FormulaC14H7Cl2NO2
Molecular Weight292.12 g/mol
Exact Mass290.99
IUPAC Name3-(5,7-dichloro-1,3-benzoxazol-2-yl)benzaldehyde
SMILESO=Cc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1
InChIInChI=1S/C14H7Cl2NO2/c15-10-5-11(16)13-12(6-10)17-14(19-13)9-3-1-2-8(4-9)7-18/h1-7H
InChIKeyKEMAEHUKJVMVKL-UHFFFAOYSA-N
XLogP4.61
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dichloro-1,3-benzoxazol-2-yl)benzaldehyde?
The IUPAC name of 3-(5,7-dichloro-1,3-benzoxazol-2-yl)benzaldehyde (CID 50850274) is 3-(5,7-dichloro-1,3-benzoxazol-2-yl)benzaldehyde.
What is the SMILES notation for 3-(5,7-dichloro-1,3-benzoxazol-2-yl)benzaldehyde?
The canonical SMILES for 3-(5,7-dichloro-1,3-benzoxazol-2-yl)benzaldehyde is O=Cc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1.
What is the InChIKey of 3-(5,7-dichloro-1,3-benzoxazol-2-yl)benzaldehyde?
The InChIKey is KEMAEHUKJVMVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2NO2/c15-10-5-11(16)13-12(6-10)17-14(19-13)9-3-1-2-8(4-9)7-18/h1-7H.
What are the key properties of 3-(5,7-dichloro-1,3-benzoxazol-2-yl)benzaldehyde?
3-(5,7-dichloro-1,3-benzoxazol-2-yl)benzaldehyde has a molecular weight of 292.12 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dichloro-1,3-benzoxazol-2-yl)benzaldehyde is sourced from PubChem (CID 50850274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).