6-isocyano-1-(methoxymethyl)benzimidazole

C10H9N3O — CID 140846012

IUPAC6-isocyano-1-(methoxymethyl)benzimidazole
SMILES[C-]#[N+]c1ccc2ncn(COC)c2c1
InChIInChI=1S/C10H9N3O/c1-11-8-3-4-9-10(5-8)13(6-12-9)7-14-2/h3-6H,7H2,2H3
InChIKeyDXXZPAUEPQQTPC-UHFFFAOYSA-N
MW187.20 g/mol
LogP2.19
Rot. Bonds2

About 6-isocyano-1-(methoxymethyl)benzimidazole

6-isocyano-1-(methoxymethyl)benzimidazole (PubChem CID 140846012) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 6-isocyano-1-(methoxymethyl)benzimidazole.

Molecular Properties

Compound Name6-isocyano-1-(methoxymethyl)benzimidazole
PubChem CID140846012
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name6-isocyano-1-(methoxymethyl)benzimidazole
SMILES[C-]#[N+]c1ccc2ncn(COC)c2c1
InChIInChI=1S/C10H9N3O/c1-11-8-3-4-9-10(5-8)13(6-12-9)7-14-2/h3-6H,7H2,2H3
InChIKeyDXXZPAUEPQQTPC-UHFFFAOYSA-N
XLogP2.19
TPSA31.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
5-isocyano-1-prop-2-enylbenzimidazole
CID 140846077
6-isocyano-1-(3-methylphenyl)benzimidazole
CID 153430572
1-benzyl-5-isocyanobenzimidazole
CID 140845939
1-tert-butyl-5-isocyanobenzimidazole
CID 140846005
7-isocyano-1-methylquinoxalin-2-one
CID 88867086
2-[(6-fluorobenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 141393470
6-isocyano-1-propan-2-ylbenzotriazole
CID 140846011
6-methyl-1-propylbenzimidazole
CID 122608641
3-(2-methoxyethyl)benzimidazole-5-carbaldehyde
CID 58748120
(5S,7S)-7-[(6-isocyanobenzimidazol-1-yl)methyl]-3-(5-methoxy-2-methylphenyl)-7-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 123768422
6-ethoxy-1-ethylbenzimidazole
CID 54758751

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-1-(methoxymethyl)benzimidazole?
The IUPAC name of 6-isocyano-1-(methoxymethyl)benzimidazole (CID 140846012) is 6-isocyano-1-(methoxymethyl)benzimidazole.
What is the SMILES notation for 6-isocyano-1-(methoxymethyl)benzimidazole?
The canonical SMILES for 6-isocyano-1-(methoxymethyl)benzimidazole is [C-]#[N+]c1ccc2ncn(COC)c2c1.
What is the InChIKey of 6-isocyano-1-(methoxymethyl)benzimidazole?
The InChIKey is DXXZPAUEPQQTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c1-11-8-3-4-9-10(5-8)13(6-12-9)7-14-2/h3-6H,7H2,2H3.
What are the key properties of 6-isocyano-1-(methoxymethyl)benzimidazole?
6-isocyano-1-(methoxymethyl)benzimidazole has a molecular weight of 187.20 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-1-(methoxymethyl)benzimidazole is sourced from PubChem (CID 140846012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).