2-[5-(4-isocyanophenyl)furan-2-yl]-1-methylbenzimidazole

C19H13N3O — CID 164723785

IUPAC2-[5-(4-isocyanophenyl)furan-2-yl]-1-methylbenzimidazole
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3nc4ccccc4n3C)o2)cc1
InChIInChI=1S/C19H13N3O/c1-20-14-9-7-13(8-10-14)17-11-12-18(23-17)19-21-15-5-3-4-6-16(15)22(19)2/h3-12H,2H3
InChIKeyUVVAQCJNKVUTIS-UHFFFAOYSA-N
MW299.33 g/mol
LogP5.05
Rot. Bonds2

About 2-[5-(4-isocyanophenyl)furan-2-yl]-1-methylbenzimidazole

2-[5-(4-isocyanophenyl)furan-2-yl]-1-methylbenzimidazole (PubChem CID 164723785) has the molecular formula C19H13N3O and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[5-(4-isocyanophenyl)furan-2-yl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[5-(4-isocyanophenyl)furan-2-yl]-1-methylbenzimidazole
PubChem CID164723785
Molecular FormulaC19H13N3O
Molecular Weight299.33 g/mol
Exact Mass299.11
IUPAC Name2-[5-(4-isocyanophenyl)furan-2-yl]-1-methylbenzimidazole
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3nc4ccccc4n3C)o2)cc1
InChIInChI=1S/C19H13N3O/c1-20-14-9-7-13(8-10-14)17-11-12-18(23-17)19-21-15-5-3-4-6-16(15)22(19)2/h3-12H,2H3
InChIKeyUVVAQCJNKVUTIS-UHFFFAOYSA-N
XLogP5.05
TPSA35.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.33
LogP ≤ 55.05
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

2-(4-chlorophenyl)-1-methylbenzimidazole
CID 974595
2-(4-iodophenyl)-1-methylbenzimidazole
CID 23094064
1-methyl-2-[5-(piperidin-1-ylmethyl)furan-2-yl]benzimidazole
CID 665081
6-isocyano-1-methyl-2-pyridin-4-ylbenzimidazole
CID 123955623
1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 123164452
2-(1-methylbenzimidazol-2-yl)phenol
CID 139198195
1-methyl-2-[6-(1-methylbenzimidazol-2-yl)-4-phenyl-2-pyridinyl]benzimidazole
CID 15804948
N-[[5-(1-methylbenzimidazol-2-yl)furan-2-yl]methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 77086927
(2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid
CID 72916777
[4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid
CID 102488637
2-amino-5-(1-methylbenzimidazol-2-yl)phenol
CID 60835038
1-methyl-2-(6-methyl-2-pyridinyl)benzimidazole
CID 71344812

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-isocyanophenyl)furan-2-yl]-1-methylbenzimidazole?
The IUPAC name of 2-[5-(4-isocyanophenyl)furan-2-yl]-1-methylbenzimidazole (CID 164723785) is 2-[5-(4-isocyanophenyl)furan-2-yl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[5-(4-isocyanophenyl)furan-2-yl]-1-methylbenzimidazole?
The canonical SMILES for 2-[5-(4-isocyanophenyl)furan-2-yl]-1-methylbenzimidazole is [C-]#[N+]c1ccc(-c2ccc(-c3nc4ccccc4n3C)o2)cc1.
What is the InChIKey of 2-[5-(4-isocyanophenyl)furan-2-yl]-1-methylbenzimidazole?
The InChIKey is UVVAQCJNKVUTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O/c1-20-14-9-7-13(8-10-14)17-11-12-18(23-17)19-21-15-5-3-4-6-16(15)22(19)2/h3-12H,2H3.
What are the key properties of 2-[5-(4-isocyanophenyl)furan-2-yl]-1-methylbenzimidazole?
2-[5-(4-isocyanophenyl)furan-2-yl]-1-methylbenzimidazole has a molecular weight of 299.33 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-isocyanophenyl)furan-2-yl]-1-methylbenzimidazole is sourced from PubChem (CID 164723785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).