4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole

C12H11N3O — CID 117303990

IUPAC4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole
SMILESCc1nc2c(C3(N=C=O)CC3)cccc2[nH]1
InChIInChI=1S/C12H11N3O/c1-8-14-10-4-2-3-9(11(10)15-8)12(5-6-12)13-7-16/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyVQTLZZUEPHJBIY-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.20
Rot. Bonds2

About 4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole

4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole (PubChem CID 117303990) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole.

Molecular Properties

Compound Name4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole
PubChem CID117303990
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole
SMILESCc1nc2c(C3(N=C=O)CC3)cccc2[nH]1
InChIInChI=1S/C12H11N3O/c1-8-14-10-4-2-3-9(11(10)15-8)12(5-6-12)13-7-16/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyVQTLZZUEPHJBIY-UHFFFAOYSA-N
XLogP2.20
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole
CID 117332709
7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole
CID 117399672
3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole
CID 117409145
3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole
CID 117470233
1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole
CID 117323178
2-methyl-1H-benzimidazole-4-carbaldehyde;dihydrochloride
CID 174788493
4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran
CID 117290052
3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
CID 117342586
4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene
CID 117304389
2-(2-methyl-1H-benzimidazol-4-yl)acetaldehyde
CID 83874207
2-(1-isocyanatocyclobutyl)benzonitrile
CID 117287817
4-(disulfanyl)-2-methyl-1H-benzimidazole
CID 126612674

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole?
The IUPAC name of 4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole (CID 117303990) is 4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole.
What is the SMILES notation for 4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole?
The canonical SMILES for 4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole is Cc1nc2c(C3(N=C=O)CC3)cccc2[nH]1.
What is the InChIKey of 4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole?
The InChIKey is VQTLZZUEPHJBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-8-14-10-4-2-3-9(11(10)15-8)12(5-6-12)13-7-16/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of 4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole?
4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole has a molecular weight of 213.24 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole is sourced from PubChem (CID 117303990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).