3-iodo-6,6-dimethyl-4,7-dihydro-1H-pyrano[4,3-c]pyrazole

C8H11IN2O — CID 170910133

IUPAC3-iodo-6,6-dimethyl-4,7-dihydro-1H-pyrano[4,3-c]pyrazole
SMILESCC1(C)Cc2[nH]nc(I)c2CO1
InChIInChI=1S/C8H11IN2O/c1-8(2)3-6-5(4-12-8)7(9)11-10-6/h3-4H2,1-2H3,(H,10,11)
InChIKeyCOQWWSFCLBUQCU-UHFFFAOYSA-N
MW278.09 g/mol
LogP1.87
Rot. Bonds

About 3-iodo-6,6-dimethyl-4,7-dihydro-1H-pyrano[4,3-c]pyrazole

3-iodo-6,6-dimethyl-4,7-dihydro-1H-pyrano[4,3-c]pyrazole (PubChem CID 170910133) has the molecular formula C8H11IN2O and a molecular weight of 278.09 g/mol. Its IUPAC name is 3-iodo-6,6-dimethyl-4,7-dihydro-1H-pyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name3-iodo-6,6-dimethyl-4,7-dihydro-1H-pyrano[4,3-c]pyrazole
PubChem CID170910133
Molecular FormulaC8H11IN2O
Molecular Weight278.09 g/mol
Exact Mass277.99
IUPAC Name3-iodo-6,6-dimethyl-4,7-dihydro-1H-pyrano[4,3-c]pyrazole
SMILESCC1(C)Cc2[nH]nc(I)c2CO1
InChIInChI=1S/C8H11IN2O/c1-8(2)3-6-5(4-12-8)7(9)11-10-6/h3-4H2,1-2H3,(H,10,11)
InChIKeyCOQWWSFCLBUQCU-UHFFFAOYSA-N
XLogP1.87
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-6,6-dimethyl-4,7-dihydro-1H-pyrano[4,3-c]pyrazole?
The IUPAC name of 3-iodo-6,6-dimethyl-4,7-dihydro-1H-pyrano[4,3-c]pyrazole (CID 170910133) is 3-iodo-6,6-dimethyl-4,7-dihydro-1H-pyrano[4,3-c]pyrazole.
What is the SMILES notation for 3-iodo-6,6-dimethyl-4,7-dihydro-1H-pyrano[4,3-c]pyrazole?
The canonical SMILES for 3-iodo-6,6-dimethyl-4,7-dihydro-1H-pyrano[4,3-c]pyrazole is CC1(C)Cc2[nH]nc(I)c2CO1.
What is the InChIKey of 3-iodo-6,6-dimethyl-4,7-dihydro-1H-pyrano[4,3-c]pyrazole?
The InChIKey is COQWWSFCLBUQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O/c1-8(2)3-6-5(4-12-8)7(9)11-10-6/h3-4H2,1-2H3,(H,10,11).
What are the key properties of 3-iodo-6,6-dimethyl-4,7-dihydro-1H-pyrano[4,3-c]pyrazole?
3-iodo-6,6-dimethyl-4,7-dihydro-1H-pyrano[4,3-c]pyrazole has a molecular weight of 278.09 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6,6-dimethyl-4,7-dihydro-1H-pyrano[4,3-c]pyrazole is sourced from PubChem (CID 170910133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).