4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde

C14H10N2O2 — CID 87406468

IUPAC4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde
SMILESNc1cccc2oc(-c3ccc(C=O)cc3)nc12
InChIInChI=1S/C14H10N2O2/c15-11-2-1-3-12-13(11)16-14(18-12)10-6-4-9(8-17)5-7-10/h1-8H,15H2
InChIKeyRPTXHOHVKDKIMY-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.89
Rot. Bonds2

About 4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde

4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde (PubChem CID 87406468) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde
PubChem CID87406468
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde
SMILESNc1cccc2oc(-c3ccc(C=O)cc3)nc12
InChIInChI=1S/C14H10N2O2/c15-11-2-1-3-12-13(11)16-14(18-12)10-6-4-9(8-17)5-7-10/h1-8H,15H2
InChIKeyRPTXHOHVKDKIMY-UHFFFAOYSA-N
XLogP2.89
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde?
The IUPAC name of 4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde (CID 87406468) is 4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde.
What is the SMILES notation for 4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde?
The canonical SMILES for 4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde is Nc1cccc2oc(-c3ccc(C=O)cc3)nc12.
What is the InChIKey of 4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde?
The InChIKey is RPTXHOHVKDKIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c15-11-2-1-3-12-13(11)16-14(18-12)10-6-4-9(8-17)5-7-10/h1-8H,15H2.
What are the key properties of 4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde?
4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde has a molecular weight of 238.25 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde is sourced from PubChem (CID 87406468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).