1,3-benzoxazole-2,4-dicarbaldehyde

C9H5NO3 — CID 119010642

IUPAC1,3-benzoxazole-2,4-dicarbaldehyde
SMILESO=Cc1nc2c(C=O)cccc2o1
InChIInChI=1S/C9H5NO3/c11-4-6-2-1-3-7-9(6)10-8(5-12)13-7/h1-5H
InChIKeyHANKBEWEQLPLFX-UHFFFAOYSA-N
MW175.14 g/mol
LogP1.45
Rot. Bonds2

About 1,3-benzoxazole-2,4-dicarbaldehyde

1,3-benzoxazole-2,4-dicarbaldehyde (PubChem CID 119010642) has the molecular formula C9H5NO3 and a molecular weight of 175.14 g/mol. Its IUPAC name is 1,3-benzoxazole-2,4-dicarbaldehyde.

Molecular Properties

Compound Name1,3-benzoxazole-2,4-dicarbaldehyde
PubChem CID119010642
Molecular FormulaC9H5NO3
Molecular Weight175.14 g/mol
Exact Mass175.03
IUPAC Name1,3-benzoxazole-2,4-dicarbaldehyde
SMILESO=Cc1nc2c(C=O)cccc2o1
InChIInChI=1S/C9H5NO3/c11-4-6-2-1-3-7-9(6)10-8(5-12)13-7/h1-5H
InChIKeyHANKBEWEQLPLFX-UHFFFAOYSA-N
XLogP1.45
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 51.45
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 1,3-benzoxazole-2,4-dicarbaldehyde?
The IUPAC name of 1,3-benzoxazole-2,4-dicarbaldehyde (CID 119010642) is 1,3-benzoxazole-2,4-dicarbaldehyde.
What is the SMILES notation for 1,3-benzoxazole-2,4-dicarbaldehyde?
The canonical SMILES for 1,3-benzoxazole-2,4-dicarbaldehyde is O=Cc1nc2c(C=O)cccc2o1.
What is the InChIKey of 1,3-benzoxazole-2,4-dicarbaldehyde?
The InChIKey is HANKBEWEQLPLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO3/c11-4-6-2-1-3-7-9(6)10-8(5-12)13-7/h1-5H.
What are the key properties of 1,3-benzoxazole-2,4-dicarbaldehyde?
1,3-benzoxazole-2,4-dicarbaldehyde has a molecular weight of 175.14 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazole-2,4-dicarbaldehyde is sourced from PubChem (CID 119010642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).