2-methoxy-1,3-benzoxazole-4-carbaldehyde

C9H7NO3 — CID 117274008

IUPAC2-methoxy-1,3-benzoxazole-4-carbaldehyde
SMILESCOc1nc2c(C=O)cccc2o1
InChIInChI=1S/C9H7NO3/c1-12-9-10-8-6(5-11)3-2-4-7(8)13-9/h2-5H,1H3
InChIKeyHSKFVPWAKHFKSR-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.65
Rot. Bonds2

About 2-methoxy-1,3-benzoxazole-4-carbaldehyde

2-methoxy-1,3-benzoxazole-4-carbaldehyde (PubChem CID 117274008) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2-methoxy-1,3-benzoxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-methoxy-1,3-benzoxazole-4-carbaldehyde
PubChem CID117274008
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name2-methoxy-1,3-benzoxazole-4-carbaldehyde
SMILESCOc1nc2c(C=O)cccc2o1
InChIInChI=1S/C9H7NO3/c1-12-9-10-8-6(5-11)3-2-4-7(8)13-9/h2-5H,1H3
InChIKeyHSKFVPWAKHFKSR-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 2-methoxy-1,3-benzoxazole-4-carbaldehyde?
The IUPAC name of 2-methoxy-1,3-benzoxazole-4-carbaldehyde (CID 117274008) is 2-methoxy-1,3-benzoxazole-4-carbaldehyde.
What is the SMILES notation for 2-methoxy-1,3-benzoxazole-4-carbaldehyde?
The canonical SMILES for 2-methoxy-1,3-benzoxazole-4-carbaldehyde is COc1nc2c(C=O)cccc2o1.
What is the InChIKey of 2-methoxy-1,3-benzoxazole-4-carbaldehyde?
The InChIKey is HSKFVPWAKHFKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-12-9-10-8-6(5-11)3-2-4-7(8)13-9/h2-5H,1H3.
What are the key properties of 2-methoxy-1,3-benzoxazole-4-carbaldehyde?
2-methoxy-1,3-benzoxazole-4-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 2-methoxy-1,3-benzoxazole-4-carbaldehyde is sourced from PubChem (CID 117274008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).