7-methoxy-1,2-benzoxazole-6-carbaldehyde

C9H7NO3 — CID 117109936

IUPAC7-methoxy-1,2-benzoxazole-6-carbaldehyde
SMILESCOc1c(C=O)ccc2cnoc12
InChIInChI=1S/C9H7NO3/c1-12-8-7(5-11)3-2-6-4-10-13-9(6)8/h2-5H,1H3
InChIKeyMKNNXUCQGHVAQP-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.65
Rot. Bonds2

About 7-methoxy-1,2-benzoxazole-6-carbaldehyde

7-methoxy-1,2-benzoxazole-6-carbaldehyde (PubChem CID 117109936) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 7-methoxy-1,2-benzoxazole-6-carbaldehyde.

Molecular Properties

Compound Name7-methoxy-1,2-benzoxazole-6-carbaldehyde
PubChem CID117109936
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name7-methoxy-1,2-benzoxazole-6-carbaldehyde
SMILESCOc1c(C=O)ccc2cnoc12
InChIInChI=1S/C9H7NO3/c1-12-8-7(5-11)3-2-6-4-10-13-9(6)8/h2-5H,1H3
InChIKeyMKNNXUCQGHVAQP-UHFFFAOYSA-N
XLogP1.65
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.65
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 7-methoxy-1,2-benzoxazole-6-carbaldehyde?
The IUPAC name of 7-methoxy-1,2-benzoxazole-6-carbaldehyde (CID 117109936) is 7-methoxy-1,2-benzoxazole-6-carbaldehyde.
What is the SMILES notation for 7-methoxy-1,2-benzoxazole-6-carbaldehyde?
The canonical SMILES for 7-methoxy-1,2-benzoxazole-6-carbaldehyde is COc1c(C=O)ccc2cnoc12.
What is the InChIKey of 7-methoxy-1,2-benzoxazole-6-carbaldehyde?
The InChIKey is MKNNXUCQGHVAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-12-8-7(5-11)3-2-6-4-10-13-9(6)8/h2-5H,1H3.
What are the key properties of 7-methoxy-1,2-benzoxazole-6-carbaldehyde?
7-methoxy-1,2-benzoxazole-6-carbaldehyde has a molecular weight of 177.16 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,2-benzoxazole-6-carbaldehyde is sourced from PubChem (CID 117109936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).