bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynylindazol-5-amine

C15H11N3 — CID 22567245

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynylindazol-5-amine
SMILESC#Cn1ncc2cc(N)ccc21.c1cc2cc-2c1
InChIInChI=1S/C9H7N3.C6H4/c1-2-12-9-4-3-8(10)5-7(9)6-11-12;1-2-5-4-6(5)3-1/h1,3-6H,10H2;1-4H
InChIKeyMHJPSLQZTYTLAF-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.72
Rot. Bonds

About bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynylindazol-5-amine

bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynylindazol-5-amine (PubChem CID 22567245) has the molecular formula C15H11N3 and a molecular weight of 233.27 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynylindazol-5-amine.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynylindazol-5-amine
PubChem CID22567245
Molecular FormulaC15H11N3
Molecular Weight233.27 g/mol
Exact Mass233.10
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynylindazol-5-amine
SMILESC#Cn1ncc2cc(N)ccc21.c1cc2cc-2c1
InChIInChI=1S/C9H7N3.C6H4/c1-2-12-9-4-3-8(10)5-7(9)6-11-12;1-2-5-4-6(5)3-1/h1,3-6H,10H2;1-4H
InChIKeyMHJPSLQZTYTLAF-UHFFFAOYSA-N
XLogP2.72
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynylindazol-5-amine?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynylindazol-5-amine (CID 22567245) is bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynylindazol-5-amine.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynylindazol-5-amine?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynylindazol-5-amine is C#Cn1ncc2cc(N)ccc21.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynylindazol-5-amine?
The InChIKey is MHJPSLQZTYTLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3.C6H4/c1-2-12-9-4-3-8(10)5-7(9)6-11-12;1-2-5-4-6(5)3-1/h1,3-6H,10H2;1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynylindazol-5-amine?
bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynylindazol-5-amine has a molecular weight of 233.27 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynylindazol-5-amine is sourced from PubChem (CID 22567245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).