4-amino-4-oxo-2,3-bis(2,3,4-tribromophenyl)but-2-enoic acid

C16H7Br6NO3 — CID 173205307

IUPAC4-amino-4-oxo-2,3-bis(2,3,4-tribromophenyl)but-2-enoic acid
SMILESNC(=O)C(=C(C(=O)O)c1ccc(Br)c(Br)c1Br)c1ccc(Br)c(Br)c1Br
InChIInChI=1S/C16H7Br6NO3/c17-7-3-1-5(11(19)13(7)21)9(15(23)24)10(16(25)26)6-2-4-8(18)14(22)12(6)20/h1-4H,(H2,23,24)(H,25,26)
InChIKeyWWAVJRDZWRIDOJ-UHFFFAOYSA-N
MW740.66 g/mol
LogP6.74
Rot. Bonds4

About 4-amino-4-oxo-2,3-bis(2,3,4-tribromophenyl)but-2-enoic acid

4-amino-4-oxo-2,3-bis(2,3,4-tribromophenyl)but-2-enoic acid (PubChem CID 173205307) has the molecular formula C16H7Br6NO3 and a molecular weight of 740.66 g/mol. Its IUPAC name is 4-amino-4-oxo-2,3-bis(2,3,4-tribromophenyl)but-2-enoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2,3-bis(2,3,4-tribromophenyl)but-2-enoic acid
PubChem CID173205307
Molecular FormulaC16H7Br6NO3
Molecular Weight740.66 g/mol
Exact Mass734.55
IUPAC Name4-amino-4-oxo-2,3-bis(2,3,4-tribromophenyl)but-2-enoic acid
SMILESNC(=O)C(=C(C(=O)O)c1ccc(Br)c(Br)c1Br)c1ccc(Br)c(Br)c1Br
InChIInChI=1S/C16H7Br6NO3/c17-7-3-1-5(11(19)13(7)21)9(15(23)24)10(16(25)26)6-2-4-8(18)14(22)12(6)20/h1-4H,(H2,23,24)(H,25,26)
InChIKeyWWAVJRDZWRIDOJ-UHFFFAOYSA-N
XLogP6.74
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.66
LogP ≤ 56.74
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(2,3,4-tribromophenyl)but-2-enedioic acid
CID 151067842
ethoxyethane;2,3,4-tribromobenzoic acid
CID 67917078
3,4-dibromo-2-methoxybenzoic acid
CID 171002402
(E)-2,3-bis(2,3,4-tribromophenoxy)but-2-enedioic acid
CID 21396886
2,4-dibromo-3-hydroxybenzoic acid
CID 14851210
2,3,6-tribromobenzoic acid
CID 10948351
3,4-dibromo-2-cyanobenzoic acid
CID 119012767
2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid
CID 117406297
3,4-dibromobenzene-1,2-dicarbonyl chloride
CID 101290918
(2,3,4-tribromophenyl) hydrogen carbonate
CID 18518964
2-bromo-4-hydroxybenzamide
CID 103693582
1,2,3-tribromo-4-[(Z)-1-phenylprop-1-enyl]benzene
CID 56606420

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2,3-bis(2,3,4-tribromophenyl)but-2-enoic acid?
The IUPAC name of 4-amino-4-oxo-2,3-bis(2,3,4-tribromophenyl)but-2-enoic acid (CID 173205307) is 4-amino-4-oxo-2,3-bis(2,3,4-tribromophenyl)but-2-enoic acid.
What is the SMILES notation for 4-amino-4-oxo-2,3-bis(2,3,4-tribromophenyl)but-2-enoic acid?
The canonical SMILES for 4-amino-4-oxo-2,3-bis(2,3,4-tribromophenyl)but-2-enoic acid is NC(=O)C(=C(C(=O)O)c1ccc(Br)c(Br)c1Br)c1ccc(Br)c(Br)c1Br.
What is the InChIKey of 4-amino-4-oxo-2,3-bis(2,3,4-tribromophenyl)but-2-enoic acid?
The InChIKey is WWAVJRDZWRIDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Br6NO3/c17-7-3-1-5(11(19)13(7)21)9(15(23)24)10(16(25)26)6-2-4-8(18)14(22)12(6)20/h1-4H,(H2,23,24)(H,25,26).
What are the key properties of 4-amino-4-oxo-2,3-bis(2,3,4-tribromophenyl)but-2-enoic acid?
4-amino-4-oxo-2,3-bis(2,3,4-tribromophenyl)but-2-enoic acid has a molecular weight of 740.66 g/mol, XLogP of 6.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2,3-bis(2,3,4-tribromophenyl)but-2-enoic acid is sourced from PubChem (CID 173205307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).