7-isocyano-1,2,3-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile

C19H15N4+ — CID 158372496

IUPAC7-isocyano-1,2,3-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
SMILES[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1cc(C)c(C)c(C)c1C3
InChIInChI=1S/C19H15N4/c1-11-5-18-16(13(3)12(11)2)9-22-10-17-14(8-20)6-15(21-4)7-19(17)23(18)22/h5-7,10H,9H2,1-3H3/q+1
InChIKeyTXEKFLGPCZKIMI-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.63
Rot. Bonds

About 7-isocyano-1,2,3-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile

7-isocyano-1,2,3-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile (PubChem CID 158372496) has the molecular formula C19H15N4+ and a molecular weight of 299.36 g/mol. Its IUPAC name is 7-isocyano-1,2,3-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile.

Molecular Properties

Compound Name7-isocyano-1,2,3-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
PubChem CID158372496
Molecular FormulaC19H15N4+
Molecular Weight299.36 g/mol
Exact Mass299.13
IUPAC Name7-isocyano-1,2,3-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
SMILES[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1cc(C)c(C)c(C)c1C3
InChIInChI=1S/C19H15N4/c1-11-5-18-16(13(3)12(11)2)9-22-10-17-14(8-20)6-15(21-4)7-19(17)23(18)22/h5-7,10H,9H2,1-3H3/q+1
InChIKeyTXEKFLGPCZKIMI-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

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
2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile
CID 157418577
4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile
CID 146248928
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
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
5-bromo-4-isocyano-2-methylbenzonitrile
CID 140759937
3-isocyano-5-methylbenzonitrile
CID 58369567
2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile
CID 140705080
9-[2-cyano-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 140871836
4-[9-[4-cyano-2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,4-dicyano-6-isocyanophenyl)carbazol-9-yl]-3-methylphenyl]phenyl]-6-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 159917890
9-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604403
2-carbazol-9-yl-4,5-dimethylbenzonitrile;ethane
CID 144984345

Frequently Asked Questions

What is the IUPAC name of 7-isocyano-1,2,3-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?
The IUPAC name of 7-isocyano-1,2,3-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile (CID 158372496) is 7-isocyano-1,2,3-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile.
What is the SMILES notation for 7-isocyano-1,2,3-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?
The canonical SMILES for 7-isocyano-1,2,3-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile is [C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1cc(C)c(C)c(C)c1C3.
What is the InChIKey of 7-isocyano-1,2,3-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?
The InChIKey is TXEKFLGPCZKIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N4/c1-11-5-18-16(13(3)12(11)2)9-22-10-17-14(8-20)6-15(21-4)7-19(17)23(18)22/h5-7,10H,9H2,1-3H3/q+1.
What are the key properties of 7-isocyano-1,2,3-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile?
7-isocyano-1,2,3-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-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 7-isocyano-1,2,3-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile is sourced from PubChem (CID 158372496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).