(E,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxypent-2-enamide

C11H12BrNO4 — CID 23920362

IUPAC(E,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxypent-2-enamide
SMILESO=C(/C=C/C[C@H](O)c1cc(Br)ccc1O)NO
InChIInChI=1S/C11H12BrNO4/c12-7-4-5-10(15)8(6-7)9(14)2-1-3-11(16)13-17/h1,3-6,9,14-15,17H,2H2,(H,13,16)/b3-1+/t9-/m0/s1
InChIKeySNZHAKSFDRZRRR-ARLXTTGXSA-N
MW302.12 g/mol
LogP1.64
Rot. Bonds4

About (E,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxypent-2-enamide

(E,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxypent-2-enamide (PubChem CID 23920362) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is (E,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxypent-2-enamide.

Molecular Properties

Compound Name(E,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxypent-2-enamide
PubChem CID23920362
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name(E,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxypent-2-enamide
SMILESO=C(/C=C/C[C@H](O)c1cc(Br)ccc1O)NO
InChIInChI=1S/C11H12BrNO4/c12-7-4-5-10(15)8(6-7)9(14)2-1-3-11(16)13-17/h1,3-6,9,14-15,17H,2H2,(H,13,16)/b3-1+/t9-/m0/s1
InChIKeySNZHAKSFDRZRRR-ARLXTTGXSA-N
XLogP1.64
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxypent-2-enamide?
The IUPAC name of (E,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxypent-2-enamide (CID 23920362) is (E,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxypent-2-enamide.
What is the SMILES notation for (E,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxypent-2-enamide?
The canonical SMILES for (E,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxypent-2-enamide is O=C(/C=C/C[C@H](O)c1cc(Br)ccc1O)NO.
What is the InChIKey of (E,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxypent-2-enamide?
The InChIKey is SNZHAKSFDRZRRR-ARLXTTGXSA-N. The full InChI is InChI=1S/C11H12BrNO4/c12-7-4-5-10(15)8(6-7)9(14)2-1-3-11(16)13-17/h1,3-6,9,14-15,17H,2H2,(H,13,16)/b3-1+/t9-/m0/s1.
What are the key properties of (E,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxypent-2-enamide?
(E,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxypent-2-enamide has a molecular weight of 302.12 g/mol, XLogP of 1.64, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-(5-bromo-2-hydroxyphenyl)-N,5-dihydroxypent-2-enamide is sourced from PubChem (CID 23920362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).