5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole

C14H15N3O — CID 117355332

IUPAC5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole
SMILESCc1nc2cc(C3(N=C=O)CCC3)ccc2n1C
InChIInChI=1S/C14H15N3O/c1-10-16-12-8-11(4-5-13(12)17(10)2)14(15-9-18)6-3-7-14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyGCJGMZLCHLGEMC-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.60
Rot. Bonds2

About 5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole

5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole (PubChem CID 117355332) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole.

Molecular Properties

Compound Name5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole
PubChem CID117355332
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole
SMILESCc1nc2cc(C3(N=C=O)CCC3)ccc2n1C
InChIInChI=1S/C14H15N3O/c1-10-16-12-8-11(4-5-13(12)17(10)2)14(15-9-18)6-3-7-14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyGCJGMZLCHLGEMC-UHFFFAOYSA-N
XLogP2.60
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-5-(1-isocyanatocyclopentyl)-2-methylbenzimidazole
CID 117451607
5-isocyanato-1,2-dimethylbenzimidazole
CID 83530473
6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole
CID 117362820
5-(1-isocyanatocyclobutyl)-2H-benzotriazole
CID 117305322
2-[1-(1,2-dimethylbenzimidazol-5-yl)cyclopropyl]acetic acid
CID 117362592
1-(1,2-dimethylbenzimidazol-5-yl)-N'-methylcyclopropane-1-carbohydrazide
CID 116847356
6-(1-isocyanatocyclobutyl)isoquinoline
CID 117322023
7-(1-isocyanatocyclobutyl)isoquinoline
CID 117322019
2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]-2-methylpropanenitrile
CID 116873668
4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 117453958
N-[(1-hydroxycyclobutyl)methyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 111445697
2-[3-(1,2-dimethylbenzimidazol-5-yl)oxetan-3-yl]propan-2-amine
CID 116869497

Frequently Asked Questions

What is the IUPAC name of 5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole?
The IUPAC name of 5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole (CID 117355332) is 5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole.
What is the SMILES notation for 5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole?
The canonical SMILES for 5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole is Cc1nc2cc(C3(N=C=O)CCC3)ccc2n1C.
What is the InChIKey of 5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole?
The InChIKey is GCJGMZLCHLGEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-10-16-12-8-11(4-5-13(12)17(10)2)14(15-9-18)6-3-7-14/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole?
5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole has a molecular weight of 241.29 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole is sourced from PubChem (CID 117355332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).