tert-butyl 4-ethynyl-2-oxo-3H-benzimidazole-1-carboxylate

C14H14N2O3 — CID 102136452

IUPACtert-butyl 4-ethynyl-2-oxo-3H-benzimidazole-1-carboxylate
SMILESC#Cc1cccc2c1[nH]c(=O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C14H14N2O3/c1-5-9-7-6-8-10-11(9)15-12(17)16(10)13(18)19-14(2,3)4/h1,6-8H,2-4H3,(H,15,17)
InChIKeySNBKEDDKYANSMP-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.09
Rot. Bonds

About tert-butyl 4-ethynyl-2-oxo-3H-benzimidazole-1-carboxylate

tert-butyl 4-ethynyl-2-oxo-3H-benzimidazole-1-carboxylate (PubChem CID 102136452) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is tert-butyl 4-ethynyl-2-oxo-3H-benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethynyl-2-oxo-3H-benzimidazole-1-carboxylate
PubChem CID102136452
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Nametert-butyl 4-ethynyl-2-oxo-3H-benzimidazole-1-carboxylate
SMILESC#Cc1cccc2c1[nH]c(=O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C14H14N2O3/c1-5-9-7-6-8-10-11(9)15-12(17)16(10)13(18)19-14(2,3)4/h1,6-8H,2-4H3,(H,15,17)
InChIKeySNBKEDDKYANSMP-UHFFFAOYSA-N
XLogP2.09
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate
CID 67236826
tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate
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tert-butyl 6-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate
CID 67236945
tert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate
CID 90876047
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 125452113
tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate
CID 155679472
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 2-oxo-4-phenylquinazoline-1-carboxylate
CID 84819280
tert-butyl 4-cyanoindazole-1-carboxylate
CID 67235988
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethynyl-2-oxo-3H-benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-ethynyl-2-oxo-3H-benzimidazole-1-carboxylate (CID 102136452) is tert-butyl 4-ethynyl-2-oxo-3H-benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethynyl-2-oxo-3H-benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethynyl-2-oxo-3H-benzimidazole-1-carboxylate is C#Cc1cccc2c1[nH]c(=O)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-ethynyl-2-oxo-3H-benzimidazole-1-carboxylate?
The InChIKey is SNBKEDDKYANSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-5-9-7-6-8-10-11(9)15-12(17)16(10)13(18)19-14(2,3)4/h1,6-8H,2-4H3,(H,15,17).
What are the key properties of tert-butyl 4-ethynyl-2-oxo-3H-benzimidazole-1-carboxylate?
tert-butyl 4-ethynyl-2-oxo-3H-benzimidazole-1-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethynyl-2-oxo-3H-benzimidazole-1-carboxylate is sourced from PubChem (CID 102136452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).