1-tert-butyl-5-isocyanobenzimidazole

C12H13N3 — CID 140846005

IUPAC1-tert-butyl-5-isocyanobenzimidazole
SMILES[C-]#[N+]c1ccc2c(c1)ncn2C(C)(C)C
InChIInChI=1S/C12H13N3/c1-12(2,3)15-8-14-10-7-9(13-4)5-6-11(10)15/h5-8H,1-3H3
InChIKeyXYEYKUGCRRGMKK-UHFFFAOYSA-N
MW199.26 g/mol
LogP3.34
Rot. Bonds

About 1-tert-butyl-5-isocyanobenzimidazole

1-tert-butyl-5-isocyanobenzimidazole (PubChem CID 140846005) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 1-tert-butyl-5-isocyanobenzimidazole.

Molecular Properties

Compound Name1-tert-butyl-5-isocyanobenzimidazole
PubChem CID140846005
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name1-tert-butyl-5-isocyanobenzimidazole
SMILES[C-]#[N+]c1ccc2c(c1)ncn2C(C)(C)C
InChIInChI=1S/C12H13N3/c1-12(2,3)15-8-14-10-7-9(13-4)5-6-11(10)15/h5-8H,1-3H3
InChIKeyXYEYKUGCRRGMKK-UHFFFAOYSA-N
XLogP3.34
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-5-isocyanobenzimidazole
CID 140845990
N-(1-tert-butylbenzimidazol-5-yl)acetamide
CID 749161
1-tert-butyl-5-isocyanobenzotriazole
CID 140846004
5-isocyano-1-prop-2-enylbenzimidazole
CID 140846077
1-benzyl-5-isocyanobenzimidazole
CID 140845939
3-tert-butylbenzimidazol-5-amine
CID 134239532
1-tert-butyl-5-(2-fluoro-3-phenylphenyl)benzimidazole
CID 118598402
2-[(1-tert-butylbenzimidazol-5-yl)iminomethyl]phenol
CID 797345
5-bromo-1-tert-butyl-6-fluorobenzimidazole
CID 46739609
1-tert-butyl-6-methoxybenzimidazole
CID 21460432
N-(1-tert-butylbenzimidazol-5-yl)-1-(2,4-dichlorophenyl)methanimine
CID 2311626
6-isocyano-1-(methoxymethyl)benzimidazole
CID 140846012

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-isocyanobenzimidazole?
The IUPAC name of 1-tert-butyl-5-isocyanobenzimidazole (CID 140846005) is 1-tert-butyl-5-isocyanobenzimidazole.
What is the SMILES notation for 1-tert-butyl-5-isocyanobenzimidazole?
The canonical SMILES for 1-tert-butyl-5-isocyanobenzimidazole is [C-]#[N+]c1ccc2c(c1)ncn2C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-isocyanobenzimidazole?
The InChIKey is XYEYKUGCRRGMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-12(2,3)15-8-14-10-7-9(13-4)5-6-11(10)15/h5-8H,1-3H3.
What are the key properties of 1-tert-butyl-5-isocyanobenzimidazole?
1-tert-butyl-5-isocyanobenzimidazole has a molecular weight of 199.26 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-isocyanobenzimidazole is sourced from PubChem (CID 140846005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).