(2E)-3-[3,5-dibromo-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]-2-hydroxyiminopropanoic acid

C17H17Br2N2O4+ — CID 122196420

IUPAC(2E)-3-[3,5-dibromo-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]-2-hydroxyiminopropanoic acid
SMILESO=C(O)/C(Cc1cc(Br)c(OCCC[n+]2ccccc2)c(Br)c1)=N/O
InChIInChI=1S/C17H16Br2N2O4/c18-13-9-12(11-15(20-24)17(22)23)10-14(19)16(13)25-8-4-7-21-5-2-1-3-6-21/h1-3,5-6,9-10H,4,7-8,11H2,(H-,22,23,24)/p+1/b20-15+
InChIKeyXEMWSYBDTRCVPH-HMMYKYKNSA-O
MW473.14 g/mol
LogP3.43
Rot. Bonds8

About (2E)-3-[3,5-dibromo-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]-2-hydroxyiminopropanoic acid

(2E)-3-[3,5-dibromo-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]-2-hydroxyiminopropanoic acid (PubChem CID 122196420) has the molecular formula C17H17Br2N2O4+ and a molecular weight of 473.14 g/mol. Its IUPAC name is (2E)-3-[3,5-dibromo-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]-2-hydroxyiminopropanoic acid.

Molecular Properties

Compound Name(2E)-3-[3,5-dibromo-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]-2-hydroxyiminopropanoic acid
PubChem CID122196420
Molecular FormulaC17H17Br2N2O4+
Molecular Weight473.14 g/mol
Exact Mass470.95
IUPAC Name(2E)-3-[3,5-dibromo-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]-2-hydroxyiminopropanoic acid
SMILESO=C(O)/C(Cc1cc(Br)c(OCCC[n+]2ccccc2)c(Br)c1)=N/O
InChIInChI=1S/C17H16Br2N2O4/c18-13-9-12(11-15(20-24)17(22)23)10-14(19)16(13)25-8-4-7-21-5-2-1-3-6-21/h1-3,5-6,9-10H,4,7-8,11H2,(H-,22,23,24)/p+1/b20-15+
InChIKeyXEMWSYBDTRCVPH-HMMYKYKNSA-O
XLogP3.43
TPSA83.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.14
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-[3,5-dibromo-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]-2-hydroxyiminopropanoic acid?
The IUPAC name of (2E)-3-[3,5-dibromo-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]-2-hydroxyiminopropanoic acid (CID 122196420) is (2E)-3-[3,5-dibromo-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]-2-hydroxyiminopropanoic acid.
What is the SMILES notation for (2E)-3-[3,5-dibromo-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]-2-hydroxyiminopropanoic acid?
The canonical SMILES for (2E)-3-[3,5-dibromo-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]-2-hydroxyiminopropanoic acid is O=C(O)/C(Cc1cc(Br)c(OCCC[n+]2ccccc2)c(Br)c1)=N/O.
What is the InChIKey of (2E)-3-[3,5-dibromo-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]-2-hydroxyiminopropanoic acid?
The InChIKey is XEMWSYBDTRCVPH-HMMYKYKNSA-O. The full InChI is InChI=1S/C17H16Br2N2O4/c18-13-9-12(11-15(20-24)17(22)23)10-14(19)16(13)25-8-4-7-21-5-2-1-3-6-21/h1-3,5-6,9-10H,4,7-8,11H2,(H-,22,23,24)/p+1/b20-15+.
What are the key properties of (2E)-3-[3,5-dibromo-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]-2-hydroxyiminopropanoic acid?
(2E)-3-[3,5-dibromo-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]-2-hydroxyiminopropanoic acid has a molecular weight of 473.14 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[3,5-dibromo-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]-2-hydroxyiminopropanoic acid is sourced from PubChem (CID 122196420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).