2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde

C13H8N2O2 — CID 82158868

IUPAC2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde
SMILESO=Cc1ccc2oc(-c3cccnc3)nc2c1
InChIInChI=1S/C13H8N2O2/c16-8-9-3-4-12-11(6-9)15-13(17-12)10-2-1-5-14-7-10/h1-8H
InChIKeyKRBJUBKJOXGRRI-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.70
Rot. Bonds2

About 2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde

2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde (PubChem CID 82158868) has the molecular formula C13H8N2O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde
PubChem CID82158868
Molecular FormulaC13H8N2O2
Molecular Weight224.22 g/mol
Exact Mass224.06
IUPAC Name2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde
SMILESO=Cc1ccc2oc(-c3cccnc3)nc2c1
InChIInChI=1S/C13H8N2O2/c16-8-9-3-4-12-11(6-9)15-13(17-12)10-2-1-5-14-7-10/h1-8H
InChIKeyKRBJUBKJOXGRRI-UHFFFAOYSA-N
XLogP2.70
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamic acid
CID 175414286
2-pyridin-2-yl-1,3-benzoxazole-5-carbaldehyde
CID 82158867
2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde
CID 82159693
2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
CID 145125429
3-(4-propan-2-ylphenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 3990028
(2R)-1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)butan-2-ol
CID 97132954
prop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate
CID 95909353
5-[(4-methoxyphenyl)methoxy]-2-pyridin-3-yl-1,3-benzoxazole
CID 118905169
2-amino-1,3-benzoxazole-5-carbaldehyde
CID 75488501
N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)cyclohexanecarboxamide
CID 5063739
5-[(4-methylphenyl)methoxy]-2-pyridin-3-yl-1,3-benzoxazole
CID 153469802
7,7-dimethyl-2-pyridin-3-yl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
CID 19992398

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde?
The IUPAC name of 2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde (CID 82158868) is 2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde?
The canonical SMILES for 2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde is O=Cc1ccc2oc(-c3cccnc3)nc2c1.
What is the InChIKey of 2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde?
The InChIKey is KRBJUBKJOXGRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2/c16-8-9-3-4-12-11(6-9)15-13(17-12)10-2-1-5-14-7-10/h1-8H.
What are the key properties of 2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde?
2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde has a molecular weight of 224.22 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 82158868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).