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

C65H74Br2N8O8 — CID 161429418

IUPACtert-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
SMILESC.C.C=C=C=C=C=C=C=C=C=C=C.CC(C)(C)OC(=O)n1cnc2cc(CBr)ccc21.CC(C)(C)OC(=O)n1cnc2ccc(CBr)cc21.Cc1ccc2c(c1)ncn2C(=O)OC(C)(C)C.Cc1ccc2ncn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/2C13H15BrN2O2.2C13H16N2O2.C11H4.2CH4/c1-13(2,3)18-12(17)16-8-15-10-6-9(7-14)4-5-11(10)16;1-13(2,3)18-12(17)16-8-15-10-5-4-9(7-14)6-11(10)16;1-9-5-6-11-10(7-9)14-8-15(11)12(16)17-13(2,3)4;1-9-5-6-10-11(7-9)15(8-14-10)12(16)17-13(2,3)4;1-3-5-7-9-11-10-8-6-4-2;;/h2*4-6,8H,7H2,1-3H3;2*5-8H,1-4H3;1-2H2;2*1H4
InChIKeyVXUSFYTYWSZZMM-UHFFFAOYSA-N
MW1255.16 g/mol
LogP17.15
Rot. Bonds2

About 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

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 (PubChem CID 161429418) has the molecular formula C65H74Br2N8O8 and a molecular weight of 1255.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID161429418
Molecular FormulaC65H74Br2N8O8
Molecular Weight1255.16 g/mol
Exact Mass1252.40
IUPAC Nametert-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
SMILESC.C.C=C=C=C=C=C=C=C=C=C=C.CC(C)(C)OC(=O)n1cnc2cc(CBr)ccc21.CC(C)(C)OC(=O)n1cnc2ccc(CBr)cc21.Cc1ccc2c(c1)ncn2C(=O)OC(C)(C)C.Cc1ccc2ncn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/2C13H15BrN2O2.2C13H16N2O2.C11H4.2CH4/c1-13(2,3)18-12(17)16-8-15-10-6-9(7-14)4-5-11(10)16;1-13(2,3)18-12(17)16-8-15-10-5-4-9(7-14)6-11(10)16;1-9-5-6-11-10(7-9)14-8-15(11)12(16)17-13(2,3)4;1-9-5-6-10-11(7-9)15(8-14-10)12(16)17-13(2,3)4;1-3-5-7-9-11-10-8-6-4-2;;/h2*4-6,8H,7H2,1-3H3;2*5-8H,1-4H3;1-2H2;2*1H4
InChIKeyVXUSFYTYWSZZMM-UHFFFAOYSA-N
XLogP17.15
TPSA176.48 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.16
LogP ≤ 517.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl 5-(bromomethyl)benzimidazole-1-carboxylate;tert-butyl 6-(bromomethyl)benzimidazol-3-ium-1-carboxylate;tert-butyl 5-methylbenzimidazole-1-carboxylate;tert-butyl 6-methylbenzimidazol-3-ium-1-carboxylate
CID 159174632
tert-butyl 6-methylbenzimidazole-1-carboxylate
CID 59283343
tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate
CID 161032302
tert-butyl 2,6-dimethylbenzimidazole-1-carboxylate
CID 143547748
N,6-dimethylbenzimidazole-1-carboxamide
CID 141344220
tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate
CID 169341046
tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate
CID 170576793
tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate
CID 23441269
tert-butyl 3-amino-6-methylindazole-1-carboxylate
CID 71659334
tert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate
CID 59283408
tert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate
CID 138503610
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C=C=C=C=C=C=C=C=C=C=C.CC(C)(C)OC(=O)n1cnc2cc(CBr)ccc21.CC(C)(C)OC(=O)n1cnc2ccc(CBr)cc21.Cc1ccc2c(c1)ncn2C(=O)OC(C)(C)C.Cc1ccc2ncn(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of 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?
The InChIKey is VXUSFYTYWSZZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15BrN2O2.2C13H16N2O2.C11H4.2CH4/c1-13(2,3)18-12(17)16-8-15-10-6-9(7-14)4-5-11(10)16;1-13(2,3)18-12(17)16-8-15-10-5-4-9(7-14)6-11(10)16;1-9-5-6-11-10(7-9)14-8-15(11)12(16)17-13(2,3)4;1-9-5-6-10-11(7-9)15(8-14-10)12(16)17-13(2,3)4;1-3-5-7-9-11-10-8-6-4-2;;/h2*4-6,8H,7H2,1-3H3;2*5-8H,1-4H3;1-2H2;2*1H4.
What are the key properties of 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?
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 has a molecular weight of 1255.16 g/mol, XLogP of 17.15, 2 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161429418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).