tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate

C26H28N4O6 — CID 161032302

IUPACtert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc2cc(C=O)ccc21.CC(C)(C)OC(=O)n1cnc2ccc(C=O)cc21
InChIInChI=1S/2C13H14N2O3/c1-13(2,3)18-12(17)15-8-14-10-6-9(7-16)4-5-11(10)15;1-13(2,3)18-12(17)15-8-14-10-5-4-9(7-16)6-11(10)15/h2*4-8H,1-3H3
InChIKeyTZTXTXWOZZASAP-UHFFFAOYSA-N
MW492.53 g/mol
LogP5.26
Rot. Bonds2

About tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate

tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate (PubChem CID 161032302) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate
PubChem CID161032302
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Nametert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc2cc(C=O)ccc21.CC(C)(C)OC(=O)n1cnc2ccc(C=O)cc21
InChIInChI=1S/2C13H14N2O3/c1-13(2,3)18-12(17)15-8-14-10-6-9(7-16)4-5-11(10)15;1-13(2,3)18-12(17)15-8-14-10-5-4-9(7-16)6-11(10)15/h2*4-8H,1-3H3
InChIKeyTZTXTXWOZZASAP-UHFFFAOYSA-N
XLogP5.26
TPSA122.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-methylbenzimidazole-1-carboxylate
CID 59283343
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 5-formylbenzotriazole-1-carboxylate
CID 11637374
tert-butyl 4-[4-(6-formylbenzimidazol-1-yl)phenyl]piperazine-1-carboxylate
CID 89493864
tert-butyl 4-[3-(5-formylbenzimidazol-1-yl)propyl]piperidine-1-carboxylate
CID 87629913
tert-butyl 2,7-diformylcarbazole-9-carboxylate
CID 10829746
tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate
CID 170576793
tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate
CID 169341046
tert-butyl 5-(bromomethyl)benzimidazole-1-carboxylate;tert-butyl 6-(bromomethyl)benzimidazole-1-carboxylate;tert-butyl 5-methylbenzimidazole-1-carboxylate;tert-butyl 6-methylbenzimidazole-1-carboxylate;methane;undeca-1,2,3,4,5,6,7,8,9,10-decaene
CID 161429418
tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate
CID 19970899
tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate
CID 69432928
tert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate
CID 172979395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate (CID 161032302) is tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc2cc(C=O)ccc21.CC(C)(C)OC(=O)n1cnc2ccc(C=O)cc21.
What is the InChIKey of tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate?
The InChIKey is TZTXTXWOZZASAP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14N2O3/c1-13(2,3)18-12(17)15-8-14-10-6-9(7-16)4-5-11(10)15;1-13(2,3)18-12(17)15-8-14-10-5-4-9(7-16)6-11(10)15/h2*4-8H,1-3H3.
What are the key properties of tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate?
tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate has a molecular weight of 492.53 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate is sourced from PubChem (CID 161032302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).