6-isocyano-2,3,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium

C18H16N3+ — CID 158008219

IUPAC6-isocyano-2,3,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium
SMILES[C-]#[N+]c1cccc2c[n+]3n(c12)-c1c(cc(C)c(C)c1C)C3
InChIInChI=1S/C18H16N3/c1-11-8-15-10-20-9-14-6-5-7-16(19-4)18(14)21(20)17(15)13(3)12(11)2/h5-9H,10H2,1-3H3/q+1
InChIKeyPMLPPXCFTGAULL-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.76
Rot. Bonds

About 6-isocyano-2,3,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium

6-isocyano-2,3,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium (PubChem CID 158008219) has the molecular formula C18H16N3+ and a molecular weight of 274.35 g/mol. Its IUPAC name is 6-isocyano-2,3,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium.

Molecular Properties

Compound Name6-isocyano-2,3,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium
PubChem CID158008219
Molecular FormulaC18H16N3+
Molecular Weight274.35 g/mol
Exact Mass274.13
IUPAC Name6-isocyano-2,3,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium
SMILES[C-]#[N+]c1cccc2c[n+]3n(c12)-c1c(cc(C)c(C)c1C)C3
InChIInChI=1S/C18H16N3/c1-11-8-15-10-20-9-14-6-5-7-16(19-4)18(14)21(20)17(15)13(3)12(11)2/h5-9H,10H2,1-3H3/q+1
InChIKeyPMLPPXCFTGAULL-UHFFFAOYSA-N
XLogP3.76
TPSA13.17 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-isocyano-2,3,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium?
The IUPAC name of 6-isocyano-2,3,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium (CID 158008219) is 6-isocyano-2,3,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium.
What is the SMILES notation for 6-isocyano-2,3,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium?
The canonical SMILES for 6-isocyano-2,3,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium is [C-]#[N+]c1cccc2c[n+]3n(c12)-c1c(cc(C)c(C)c1C)C3.
What is the InChIKey of 6-isocyano-2,3,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium?
The InChIKey is PMLPPXCFTGAULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N3/c1-11-8-15-10-20-9-14-6-5-7-16(19-4)18(14)21(20)17(15)13(3)12(11)2/h5-9H,10H2,1-3H3/q+1.
What are the key properties of 6-isocyano-2,3,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium?
6-isocyano-2,3,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium has a molecular weight of 274.35 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-2,3,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium is sourced from PubChem (CID 158008219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).