1-iodo-3-methyl-4-methylidene-3,3a,5,6,7,7a-hexahydro-2H-indazole

C9H15IN2 — CID 146293787

IUPAC1-iodo-3-methyl-4-methylidene-3,3a,5,6,7,7a-hexahydro-2H-indazole
SMILESC=C1CCCC2C1C(C)NN2I
InChIInChI=1S/C9H15IN2/c1-6-4-3-5-8-9(6)7(2)11-12(8)10/h7-9,11H,1,3-5H2,2H3
InChIKeyRPIQTQHEQSWXLV-UHFFFAOYSA-N
MW278.14 g/mol
LogP2.27
Rot. Bonds

About 1-iodo-3-methyl-4-methylidene-3,3a,5,6,7,7a-hexahydro-2H-indazole

1-iodo-3-methyl-4-methylidene-3,3a,5,6,7,7a-hexahydro-2H-indazole (PubChem CID 146293787) has the molecular formula C9H15IN2 and a molecular weight of 278.14 g/mol. Its IUPAC name is 1-iodo-3-methyl-4-methylidene-3,3a,5,6,7,7a-hexahydro-2H-indazole.

Molecular Properties

Compound Name1-iodo-3-methyl-4-methylidene-3,3a,5,6,7,7a-hexahydro-2H-indazole
PubChem CID146293787
Molecular FormulaC9H15IN2
Molecular Weight278.14 g/mol
Exact Mass278.03
IUPAC Name1-iodo-3-methyl-4-methylidene-3,3a,5,6,7,7a-hexahydro-2H-indazole
SMILESC=C1CCCC2C1C(C)NN2I
InChIInChI=1S/C9H15IN2/c1-6-4-3-5-8-9(6)7(2)11-12(8)10/h7-9,11H,1,3-5H2,2H3
InChIKeyRPIQTQHEQSWXLV-UHFFFAOYSA-N
XLogP2.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-methyl-4-methylidene-3,3a,5,6,7,7a-hexahydro-2H-indazole?
The IUPAC name of 1-iodo-3-methyl-4-methylidene-3,3a,5,6,7,7a-hexahydro-2H-indazole (CID 146293787) is 1-iodo-3-methyl-4-methylidene-3,3a,5,6,7,7a-hexahydro-2H-indazole.
What is the SMILES notation for 1-iodo-3-methyl-4-methylidene-3,3a,5,6,7,7a-hexahydro-2H-indazole?
The canonical SMILES for 1-iodo-3-methyl-4-methylidene-3,3a,5,6,7,7a-hexahydro-2H-indazole is C=C1CCCC2C1C(C)NN2I.
What is the InChIKey of 1-iodo-3-methyl-4-methylidene-3,3a,5,6,7,7a-hexahydro-2H-indazole?
The InChIKey is RPIQTQHEQSWXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN2/c1-6-4-3-5-8-9(6)7(2)11-12(8)10/h7-9,11H,1,3-5H2,2H3.
What are the key properties of 1-iodo-3-methyl-4-methylidene-3,3a,5,6,7,7a-hexahydro-2H-indazole?
1-iodo-3-methyl-4-methylidene-3,3a,5,6,7,7a-hexahydro-2H-indazole has a molecular weight of 278.14 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-methyl-4-methylidene-3,3a,5,6,7,7a-hexahydro-2H-indazole is sourced from PubChem (CID 146293787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).