4-amino-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)oxolane-3-carboxamide

C12H13BrN4O3 — CID 66240635

IUPAC4-amino-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)oxolane-3-carboxamide
SMILESNC1COCC1C(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H13BrN4O3/c13-6-1-9-10(17-12(19)16-9)2-8(6)15-11(18)5-3-20-4-7(5)14/h1-2,5,7H,3-4,14H2,(H,15,18)(H2,16,17,19)
InChIKeyVLKYZHXOKNCBIX-UHFFFAOYSA-N
MW341.17 g/mol
LogP0.53
Rot. Bonds2

About 4-amino-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)oxolane-3-carboxamide

4-amino-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)oxolane-3-carboxamide (PubChem CID 66240635) has the molecular formula C12H13BrN4O3 and a molecular weight of 341.17 g/mol. Its IUPAC name is 4-amino-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)oxolane-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)oxolane-3-carboxamide
PubChem CID66240635
Molecular FormulaC12H13BrN4O3
Molecular Weight341.17 g/mol
Exact Mass340.02
IUPAC Name4-amino-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)oxolane-3-carboxamide
SMILESNC1COCC1C(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H13BrN4O3/c13-6-1-9-10(17-12(19)16-9)2-8(6)15-11(18)5-3-20-4-7(5)14/h1-2,5,7H,3-4,14H2,(H,15,18)(H2,16,17,19)
InChIKeyVLKYZHXOKNCBIX-UHFFFAOYSA-N
XLogP0.53
TPSA113.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)oxolane-3-carboxamide?
The IUPAC name of 4-amino-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)oxolane-3-carboxamide (CID 66240635) is 4-amino-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)oxolane-3-carboxamide.
What is the SMILES notation for 4-amino-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)oxolane-3-carboxamide?
The canonical SMILES for 4-amino-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)oxolane-3-carboxamide is NC1COCC1C(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 4-amino-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)oxolane-3-carboxamide?
The InChIKey is VLKYZHXOKNCBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O3/c13-6-1-9-10(17-12(19)16-9)2-8(6)15-11(18)5-3-20-4-7(5)14/h1-2,5,7H,3-4,14H2,(H,15,18)(H2,16,17,19).
What are the key properties of 4-amino-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)oxolane-3-carboxamide?
4-amino-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)oxolane-3-carboxamide has a molecular weight of 341.17 g/mol, XLogP of 0.53, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)oxolane-3-carboxamide is sourced from PubChem (CID 66240635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).