3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazole-6-carbaldehyde

C14H9ClN2O2 — CID 177221245

IUPAC3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazole-6-carbaldehyde
SMILESO=Cc1ccc2c(Cc3ccc(Cl)cn3)noc2c1
InChIInChI=1S/C14H9ClN2O2/c15-10-2-3-11(16-7-10)6-13-12-4-1-9(8-18)5-14(12)19-17-13/h1-5,7-8H,6H2
InChIKeyWXJBNAGOSLIZQS-UHFFFAOYSA-N
MW272.69 g/mol
LogP3.28
Rot. Bonds3

About 3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazole-6-carbaldehyde

3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazole-6-carbaldehyde (PubChem CID 177221245) has the molecular formula C14H9ClN2O2 and a molecular weight of 272.69 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazole-6-carbaldehyde.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazole-6-carbaldehyde
PubChem CID177221245
Molecular FormulaC14H9ClN2O2
Molecular Weight272.69 g/mol
Exact Mass272.04
IUPAC Name3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazole-6-carbaldehyde
SMILESO=Cc1ccc2c(Cc3ccc(Cl)cn3)noc2c1
InChIInChI=1S/C14H9ClN2O2/c15-10-2-3-11(16-7-10)6-13-12-4-1-9(8-18)5-14(12)19-17-13/h1-5,7-8H,6H2
InChIKeyWXJBNAGOSLIZQS-UHFFFAOYSA-N
XLogP3.28
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-2-pyridinyl)methyl]-1,2-benzoxazole-6-carbaldehyde?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazole-6-carbaldehyde (CID 177221245) is 3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazole-6-carbaldehyde.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazole-6-carbaldehyde?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazole-6-carbaldehyde is O=Cc1ccc2c(Cc3ccc(Cl)cn3)noc2c1.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazole-6-carbaldehyde?
The InChIKey is WXJBNAGOSLIZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O2/c15-10-2-3-11(16-7-10)6-13-12-4-1-9(8-18)5-14(12)19-17-13/h1-5,7-8H,6H2.
What are the key properties of 3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazole-6-carbaldehyde?
3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazole-6-carbaldehyde has a molecular weight of 272.69 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)methyl]-1,2-benzoxazole-6-carbaldehyde is sourced from PubChem (CID 177221245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).