(E)-3-(3,4,5-tribromo-2-hydroxyphenyl)prop-2-enamide

C9H6Br3NO2 — CID 131551507

IUPAC(E)-3-(3,4,5-tribromo-2-hydroxyphenyl)prop-2-enamide
SMILESNC(=O)/C=C/c1cc(Br)c(Br)c(Br)c1O
InChIInChI=1S/C9H6Br3NO2/c10-5-3-4(1-2-6(13)14)9(15)8(12)7(5)11/h1-3,15H,(H2,13,14)/b2-1+
InChIKeyHBQRGXOYVUVOOO-OWOJBTEDSA-N
MW399.86 g/mol
LogP3.18
Rot. Bonds2

About (E)-3-(3,4,5-tribromo-2-hydroxyphenyl)prop-2-enamide

(E)-3-(3,4,5-tribromo-2-hydroxyphenyl)prop-2-enamide (PubChem CID 131551507) has the molecular formula C9H6Br3NO2 and a molecular weight of 399.86 g/mol. Its IUPAC name is (E)-3-(3,4,5-tribromo-2-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4,5-tribromo-2-hydroxyphenyl)prop-2-enamide
PubChem CID131551507
Molecular FormulaC9H6Br3NO2
Molecular Weight399.86 g/mol
Exact Mass396.79
IUPAC Name(E)-3-(3,4,5-tribromo-2-hydroxyphenyl)prop-2-enamide
SMILESNC(=O)/C=C/c1cc(Br)c(Br)c(Br)c1O
InChIInChI=1S/C9H6Br3NO2/c10-5-3-4(1-2-6(13)14)9(15)8(12)7(5)11/h1-3,15H,(H2,13,14)/b2-1+
InChIKeyHBQRGXOYVUVOOO-OWOJBTEDSA-N
XLogP3.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,5-dibromo-2-hydroxyphenyl)prop-2-enamide
CID 131238888
(E)-3-(5-bromo-2-hydroxy-3-methylphenyl)prop-2-enamide
CID 131233134
3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 169482902
(Z)-3-(3-chloro-2-hydroxy-5-methylphenyl)prop-2-enamide
CID 131497818
(Z)-3-(2-hydroxy-3,4-dimethyl-5-nitrophenyl)prop-2-enamide
CID 170877724
(Z)-3-(3,5-ditert-butyl-2-hydroxyphenyl)prop-2-enamide
CID 170876665
(E)-3-(2-amino-5-bromophenyl)prop-2-enamide
CID 129410638
3-(3,5-dibromophenyl)prop-2-enamide
CID 169482889
(E)-3-(4-amino-2-hydroxyphenyl)prop-2-enamide
CID 21184788
3-(3,5-dibromo-4-pyridinyl)prop-2-enamide
CID 169482978
3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482776
3-(2-bromo-5-fluoro-4-pyridinyl)prop-2-enamide
CID 169482979

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4,5-tribromo-2-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4,5-tribromo-2-hydroxyphenyl)prop-2-enamide (CID 131551507) is (E)-3-(3,4,5-tribromo-2-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4,5-tribromo-2-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4,5-tribromo-2-hydroxyphenyl)prop-2-enamide is NC(=O)/C=C/c1cc(Br)c(Br)c(Br)c1O.
What is the InChIKey of (E)-3-(3,4,5-tribromo-2-hydroxyphenyl)prop-2-enamide?
The InChIKey is HBQRGXOYVUVOOO-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H6Br3NO2/c10-5-3-4(1-2-6(13)14)9(15)8(12)7(5)11/h1-3,15H,(H2,13,14)/b2-1+.
What are the key properties of (E)-3-(3,4,5-tribromo-2-hydroxyphenyl)prop-2-enamide?
(E)-3-(3,4,5-tribromo-2-hydroxyphenyl)prop-2-enamide has a molecular weight of 399.86 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4,5-tribromo-2-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 131551507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).