5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium

C16H14N3+ — CID 153430471

IUPAC5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium
SMILES[C-]#[N+]c1ccc2c(c1)n(-c1cccc(C)c1)c[n+]2C
InChIInChI=1S/C16H14N3/c1-12-5-4-6-14(9-12)19-11-18(3)15-8-7-13(17-2)10-16(15)19/h4-11H,1,3H3/q+1
InChIKeyLPWXJMPJXJZDPN-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.31
Rot. Bonds1

About 5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium

5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium (PubChem CID 153430471) has the molecular formula C16H14N3+ and a molecular weight of 248.31 g/mol. Its IUPAC name is 5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium.

Molecular Properties

Compound Name5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium
PubChem CID153430471
Molecular FormulaC16H14N3+
Molecular Weight248.31 g/mol
Exact Mass248.12
IUPAC Name5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium
SMILES[C-]#[N+]c1ccc2c(c1)n(-c1cccc(C)c1)c[n+]2C
InChIInChI=1S/C16H14N3/c1-12-5-4-6-14(9-12)19-11-18(3)15-8-7-13(17-2)10-16(15)19/h4-11H,1,3H3/q+1
InChIKeyLPWXJMPJXJZDPN-UHFFFAOYSA-N
XLogP3.31
TPSA13.17 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.31
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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Related Compounds

5,6-diisocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium
CID 153430561
6-isocyano-1-(3-methylphenyl)benzimidazole
CID 153430572
2-isocyano-6-methyl-9-phenylcarbazole
CID 140824455
2-isocyano-6,9-dimethylcarbazole
CID 158421593
1,3,5-trimethylbenzimidazol-1-ium
CID 125479666
5-methyl-1-(4-methylphenyl)-3-oxidobenzimidazol-3-ium
CID 617265
1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium
CID 102307018
ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene
CID 90862604
4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
CID 86626225
5-isocyano-3-methyl-2-(2-methylphenyl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 177293759
5-isocyano-1,3-dimethylindazole
CID 58847572
2-isocyano-9-methyl-6-(3-phenylphenyl)carbazole
CID 140686487

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium?
The IUPAC name of 5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium (CID 153430471) is 5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium.
What is the SMILES notation for 5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium?
The canonical SMILES for 5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium is [C-]#[N+]c1ccc2c(c1)n(-c1cccc(C)c1)c[n+]2C.
What is the InChIKey of 5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium?
The InChIKey is LPWXJMPJXJZDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N3/c1-12-5-4-6-14(9-12)19-11-18(3)15-8-7-13(17-2)10-16(15)19/h4-11H,1,3H3/q+1.
What are the key properties of 5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium?
5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium has a molecular weight of 248.31 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium is sourced from PubChem (CID 153430471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).