tert-butyl 4-(1H-imidazol-2-yl)imidazole-1-carboxylate

C11H14N4O2 — CID 154052016

IUPACtert-butyl 4-(1H-imidazol-2-yl)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(-c2ncc[nH]2)c1
InChIInChI=1S/C11H14N4O2/c1-11(2,3)17-10(16)15-6-8(14-7-15)9-12-4-5-13-9/h4-7H,1-3H3,(H,12,13)
InChIKeyNXAPQKCUWZZJNZ-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.06
Rot. Bonds1

About tert-butyl 4-(1H-imidazol-2-yl)imidazole-1-carboxylate

tert-butyl 4-(1H-imidazol-2-yl)imidazole-1-carboxylate (PubChem CID 154052016) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is tert-butyl 4-(1H-imidazol-2-yl)imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1H-imidazol-2-yl)imidazole-1-carboxylate
PubChem CID154052016
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Nametert-butyl 4-(1H-imidazol-2-yl)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(-c2ncc[nH]2)c1
InChIInChI=1S/C11H14N4O2/c1-11(2,3)17-10(16)15-6-8(14-7-15)9-12-4-5-13-9/h4-7H,1-3H3,(H,12,13)
InChIKeyNXAPQKCUWZZJNZ-UHFFFAOYSA-N
XLogP2.06
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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4-(1H-imidazol-2-yl)-1-methylimidazole
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tert-butyl N-[[5-(aminomethyl)-1H-imidazol-2-yl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1H-imidazol-2-yl)imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(1H-imidazol-2-yl)imidazole-1-carboxylate (CID 154052016) is tert-butyl 4-(1H-imidazol-2-yl)imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1H-imidazol-2-yl)imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1H-imidazol-2-yl)imidazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc(-c2ncc[nH]2)c1.
What is the InChIKey of tert-butyl 4-(1H-imidazol-2-yl)imidazole-1-carboxylate?
The InChIKey is NXAPQKCUWZZJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-11(2,3)17-10(16)15-6-8(14-7-15)9-12-4-5-13-9/h4-7H,1-3H3,(H,12,13).
What are the key properties of tert-butyl 4-(1H-imidazol-2-yl)imidazole-1-carboxylate?
tert-butyl 4-(1H-imidazol-2-yl)imidazole-1-carboxylate has a molecular weight of 234.26 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1H-imidazol-2-yl)imidazole-1-carboxylate is sourced from PubChem (CID 154052016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).