5-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid

C12H13BrN2O3 — CID 55068794

IUPAC5-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
SMILESO=C(O)CCCCc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H13BrN2O3/c13-8-6-10-9(14-12(18)15-10)5-7(8)3-1-2-4-11(16)17/h5-6H,1-4H2,(H,16,17)(H2,14,15,18)
InChIKeyVKAVWYVOSOHGJP-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.42
Rot. Bonds5

About 5-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid

5-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid (PubChem CID 55068794) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 5-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid.

Molecular Properties

Compound Name5-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
PubChem CID55068794
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name5-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
SMILESO=C(O)CCCCc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H13BrN2O3/c13-8-6-10-9(14-12(18)15-10)5-7(8)3-1-2-4-11(16)17/h5-6H,1-4H2,(H,16,17)(H2,14,15,18)
InChIKeyVKAVWYVOSOHGJP-UHFFFAOYSA-N
XLogP2.42
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid?
The IUPAC name of 5-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid (CID 55068794) is 5-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid.
What is the SMILES notation for 5-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid?
The canonical SMILES for 5-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid is O=C(O)CCCCc1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid?
The InChIKey is VKAVWYVOSOHGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-8-6-10-9(14-12(18)15-10)5-7(8)3-1-2-4-11(16)17/h5-6H,1-4H2,(H,16,17)(H2,14,15,18).
What are the key properties of 5-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid?
5-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid has a molecular weight of 313.15 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid is sourced from PubChem (CID 55068794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).