3,4-dimethyl-2H-1,3-benzoxazole-2-carbaldehyde

C10H11NO2 — CID 174551004

IUPAC3,4-dimethyl-2H-1,3-benzoxazole-2-carbaldehyde
SMILESCc1cccc2c1N(C)C(C=O)O2
InChIInChI=1S/C10H11NO2/c1-7-4-3-5-8-10(7)11(2)9(6-12)13-8/h3-6,9H,1-2H3
InChIKeyINWMFVRYWKFZCK-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.35
Rot. Bonds1

About 3,4-dimethyl-2H-1,3-benzoxazole-2-carbaldehyde

3,4-dimethyl-2H-1,3-benzoxazole-2-carbaldehyde (PubChem CID 174551004) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3,4-dimethyl-2H-1,3-benzoxazole-2-carbaldehyde.

Molecular Properties

Compound Name3,4-dimethyl-2H-1,3-benzoxazole-2-carbaldehyde
PubChem CID174551004
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3,4-dimethyl-2H-1,3-benzoxazole-2-carbaldehyde
SMILESCc1cccc2c1N(C)C(C=O)O2
InChIInChI=1S/C10H11NO2/c1-7-4-3-5-8-10(7)11(2)9(6-12)13-8/h3-6,9H,1-2H3
InChIKeyINWMFVRYWKFZCK-UHFFFAOYSA-N
XLogP1.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2H-1,3-benzoxazole-2-carbaldehyde?
The IUPAC name of 3,4-dimethyl-2H-1,3-benzoxazole-2-carbaldehyde (CID 174551004) is 3,4-dimethyl-2H-1,3-benzoxazole-2-carbaldehyde.
What is the SMILES notation for 3,4-dimethyl-2H-1,3-benzoxazole-2-carbaldehyde?
The canonical SMILES for 3,4-dimethyl-2H-1,3-benzoxazole-2-carbaldehyde is Cc1cccc2c1N(C)C(C=O)O2.
What is the InChIKey of 3,4-dimethyl-2H-1,3-benzoxazole-2-carbaldehyde?
The InChIKey is INWMFVRYWKFZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-7-4-3-5-8-10(7)11(2)9(6-12)13-8/h3-6,9H,1-2H3.
What are the key properties of 3,4-dimethyl-2H-1,3-benzoxazole-2-carbaldehyde?
3,4-dimethyl-2H-1,3-benzoxazole-2-carbaldehyde has a molecular weight of 177.20 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2H-1,3-benzoxazole-2-carbaldehyde is sourced from PubChem (CID 174551004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).