2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile

C19H15N4+ — CID 157418577

IUPAC2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c[n+]3n2-c2c(cc(C)c(C)c2C)C3)c1C#N
InChIInChI=1S/C19H15N4/c1-11-7-14-9-22-10-16-15(8-20)17(21-4)5-6-18(16)23(22)19(14)13(3)12(11)2/h5-7,10H,9H2,1-3H3/q+1
InChIKeyOLBJSFYLODAMOC-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.63
Rot. Bonds

About 2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile

2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile (PubChem CID 157418577) has the molecular formula C19H15N4+ and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile.

Molecular Properties

Compound Name2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile
PubChem CID157418577
Molecular FormulaC19H15N4+
Molecular Weight299.36 g/mol
Exact Mass299.13
IUPAC Name2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c[n+]3n2-c2c(cc(C)c(C)c2C)C3)c1C#N
InChIInChI=1S/C19H15N4/c1-11-7-14-9-22-10-16-15(8-20)17(21-4)5-6-18(16)23(22)19(14)13(3)12(11)2/h5-7,10H,9H2,1-3H3/q+1
InChIKeyOLBJSFYLODAMOC-UHFFFAOYSA-N
XLogP3.63
TPSA36.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile
CID 158195011
7-isocyano-1,2,3-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
CID 158372496
(2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile
CID 153430518
16-isocyano-10-oxa-14-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,15,17,19,21-decaene-19-carbonitrile
CID 157114116
2,4-diisocyano-7,8-dimethyl-10H-indazolo[1,2-a]indazol-11-ium
CID 159818691
3-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;3-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;7-isocyano-2-phenyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;7-isocyano-1,2,3,4-tetramethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
CID 158252412
6-isocyano-1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium;6-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium
CID 159402552
19,20-diisocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene
CID 159131578
4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
CID 140705058
4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile
CID 59700396
2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile
CID 140705080
1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
CID 157060413

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile?
The IUPAC name of 2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile (CID 157418577) is 2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile.
What is the SMILES notation for 2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile?
The canonical SMILES for 2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile is [C-]#[N+]c1ccc2c(c[n+]3n2-c2c(cc(C)c(C)c2C)C3)c1C#N.
What is the InChIKey of 2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile?
The InChIKey is OLBJSFYLODAMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N4/c1-11-7-14-9-22-10-16-15(8-20)17(21-4)5-6-18(16)23(22)19(14)13(3)12(11)2/h5-7,10H,9H2,1-3H3/q+1.
What are the key properties of 2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile?
2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile has a molecular weight of 299.36 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile is sourced from PubChem (CID 157418577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).