3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine-2-carbaldehyde

C10H14N2O2 — CID 153470259

IUPAC3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine-2-carbaldehyde
SMILESCc1c(C=O)nn2c1COC(C)(C)C2
InChIInChI=1S/C10H14N2O2/c1-7-8(4-13)11-12-6-10(2,3)14-5-9(7)12/h4H,5-6H2,1-3H3
InChIKeyNDCNMJJKUJFIEY-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.31
Rot. Bonds1

About 3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine-2-carbaldehyde

3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine-2-carbaldehyde (PubChem CID 153470259) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine-2-carbaldehyde.

Molecular Properties

Compound Name3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine-2-carbaldehyde
PubChem CID153470259
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine-2-carbaldehyde
SMILESCc1c(C=O)nn2c1COC(C)(C)C2
InChIInChI=1S/C10H14N2O2/c1-7-8(4-13)11-12-6-10(2,3)14-5-9(7)12/h4H,5-6H2,1-3H3
InChIKeyNDCNMJJKUJFIEY-UHFFFAOYSA-N
XLogP1.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.31
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 3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine-2-carbaldehyde?
The IUPAC name of 3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine-2-carbaldehyde (CID 153470259) is 3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine-2-carbaldehyde.
What is the SMILES notation for 3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine-2-carbaldehyde?
The canonical SMILES for 3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine-2-carbaldehyde is Cc1c(C=O)nn2c1COC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine-2-carbaldehyde?
The InChIKey is NDCNMJJKUJFIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-7-8(4-13)11-12-6-10(2,3)14-5-9(7)12/h4H,5-6H2,1-3H3.
What are the key properties of 3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine-2-carbaldehyde?
3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine-2-carbaldehyde has a molecular weight of 194.23 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine-2-carbaldehyde is sourced from PubChem (CID 153470259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).