6-(3,4-dibromo-2,5-dihydroxypyrrol-1-yl)hexanoic acid

C10H13Br2NO4 — CID 123154690

IUPAC6-(3,4-dibromo-2,5-dihydroxypyrrol-1-yl)hexanoic acid
SMILESO=C(O)CCCCCn1c(O)c(Br)c(Br)c1O
InChIInChI=1S/C10H13Br2NO4/c11-7-8(12)10(17)13(9(7)16)5-3-1-2-4-6(14)15/h16-17H,1-5H2,(H,14,15)
InChIKeyTXSXRTSDKXYUPA-UHFFFAOYSA-N
MW371.03 g/mol
LogP3.07
Rot. Bonds6

About 6-(3,4-dibromo-2,5-dihydroxypyrrol-1-yl)hexanoic acid

6-(3,4-dibromo-2,5-dihydroxypyrrol-1-yl)hexanoic acid (PubChem CID 123154690) has the molecular formula C10H13Br2NO4 and a molecular weight of 371.03 g/mol. Its IUPAC name is 6-(3,4-dibromo-2,5-dihydroxypyrrol-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3,4-dibromo-2,5-dihydroxypyrrol-1-yl)hexanoic acid
PubChem CID123154690
Molecular FormulaC10H13Br2NO4
Molecular Weight371.03 g/mol
Exact Mass368.92
IUPAC Name6-(3,4-dibromo-2,5-dihydroxypyrrol-1-yl)hexanoic acid
SMILESO=C(O)CCCCCn1c(O)c(Br)c(Br)c1O
InChIInChI=1S/C10H13Br2NO4/c11-7-8(12)10(17)13(9(7)16)5-3-1-2-4-6(14)15/h16-17H,1-5H2,(H,14,15)
InChIKeyTXSXRTSDKXYUPA-UHFFFAOYSA-N
XLogP3.07
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.03
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54349223
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
butanedioic acid;decanedioic acid;hexanedioic acid;octanedioic acid
CID 157217252
octanedioic acid;zinc
CID 87285694

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dibromo-2,5-dihydroxypyrrol-1-yl)hexanoic acid?
The IUPAC name of 6-(3,4-dibromo-2,5-dihydroxypyrrol-1-yl)hexanoic acid (CID 123154690) is 6-(3,4-dibromo-2,5-dihydroxypyrrol-1-yl)hexanoic acid.
What is the SMILES notation for 6-(3,4-dibromo-2,5-dihydroxypyrrol-1-yl)hexanoic acid?
The canonical SMILES for 6-(3,4-dibromo-2,5-dihydroxypyrrol-1-yl)hexanoic acid is O=C(O)CCCCCn1c(O)c(Br)c(Br)c1O.
What is the InChIKey of 6-(3,4-dibromo-2,5-dihydroxypyrrol-1-yl)hexanoic acid?
The InChIKey is TXSXRTSDKXYUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NO4/c11-7-8(12)10(17)13(9(7)16)5-3-1-2-4-6(14)15/h16-17H,1-5H2,(H,14,15).
What are the key properties of 6-(3,4-dibromo-2,5-dihydroxypyrrol-1-yl)hexanoic acid?
6-(3,4-dibromo-2,5-dihydroxypyrrol-1-yl)hexanoic acid has a molecular weight of 371.03 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dibromo-2,5-dihydroxypyrrol-1-yl)hexanoic acid is sourced from PubChem (CID 123154690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).