1-methyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazol-3-amine

C9H17N3 — CID 90816537

IUPAC1-methyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazol-3-amine
SMILESC=C1CCC2C(C1)C(N)NN2C
InChIInChI=1S/C9H17N3/c1-6-3-4-8-7(5-6)9(10)11-12(8)2/h7-9,11H,1,3-5,10H2,2H3
InChIKeyDEPHXCAALKCIOY-UHFFFAOYSA-N
MW167.26 g/mol
LogP0.45
Rot. Bonds

About 1-methyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazol-3-amine

1-methyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazol-3-amine (PubChem CID 90816537) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1-methyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazol-3-amine.

Molecular Properties

Compound Name1-methyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazol-3-amine
PubChem CID90816537
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name1-methyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazol-3-amine
SMILESC=C1CCC2C(C1)C(N)NN2C
InChIInChI=1S/C9H17N3/c1-6-3-4-8-7(5-6)9(10)11-12(8)2/h7-9,11H,1,3-5,10H2,2H3
InChIKeyDEPHXCAALKCIOY-UHFFFAOYSA-N
XLogP0.45
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazol-3-amine?
The IUPAC name of 1-methyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazol-3-amine (CID 90816537) is 1-methyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazol-3-amine.
What is the SMILES notation for 1-methyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazol-3-amine?
The canonical SMILES for 1-methyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazol-3-amine is C=C1CCC2C(C1)C(N)NN2C.
What is the InChIKey of 1-methyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazol-3-amine?
The InChIKey is DEPHXCAALKCIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-6-3-4-8-7(5-6)9(10)11-12(8)2/h7-9,11H,1,3-5,10H2,2H3.
What are the key properties of 1-methyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazol-3-amine?
1-methyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazol-3-amine has a molecular weight of 167.26 g/mol, XLogP of 0.45, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazol-3-amine is sourced from PubChem (CID 90816537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).