3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde

C9H7NO3 — CID 3042977

IUPAC3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde
SMILESCn1c(=O)oc2cc(C=O)ccc21
InChIInChI=1S/C9H7NO3/c1-10-7-3-2-6(5-11)4-8(7)13-9(10)12/h2-5H,1H3
InChIKeyVNHQFRPZBXFNTO-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.94
Rot. Bonds1

About 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde

3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde (PubChem CID 3042977) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde
PubChem CID3042977
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde
SMILESCn1c(=O)oc2cc(C=O)ccc21
InChIInChI=1S/C9H7NO3/c1-10-7-3-2-6(5-11)4-8(7)13-9(10)12/h2-5H,1H3
InChIKeyVNHQFRPZBXFNTO-UHFFFAOYSA-N
XLogP0.94
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.94
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-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde?
The IUPAC name of 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde (CID 3042977) is 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde.
What is the SMILES notation for 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde?
The canonical SMILES for 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde is Cn1c(=O)oc2cc(C=O)ccc21.
What is the InChIKey of 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde?
The InChIKey is VNHQFRPZBXFNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-10-7-3-2-6(5-11)4-8(7)13-9(10)12/h2-5H,1H3.
What are the key properties of 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde?
3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde has a molecular weight of 177.16 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde is sourced from PubChem (CID 3042977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).