(E)-3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid

C10H6Br3NO4 — CID 174221677

IUPAC(E)-3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Br)cc(Br)c(NC(=O)O)c1Br
InChIInChI=1S/C10H6Br3NO4/c11-5-3-6(12)9(14-10(17)18)8(13)4(5)1-2-7(15)16/h1-3,14H,(H,15,16)(H,17,18)/b2-1+
InChIKeyZPPHHCGRXSEIMF-OWOJBTEDSA-N
MW443.87 g/mol
LogP4.16
Rot. Bonds3

About (E)-3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid

(E)-3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid (PubChem CID 174221677) has the molecular formula C10H6Br3NO4 and a molecular weight of 443.87 g/mol. Its IUPAC name is (E)-3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid
PubChem CID174221677
Molecular FormulaC10H6Br3NO4
Molecular Weight443.87 g/mol
Exact Mass440.78
IUPAC Name(E)-3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Br)cc(Br)c(NC(=O)O)c1Br
InChIInChI=1S/C10H6Br3NO4/c11-5-3-6(12)9(14-10(17)18)8(13)4(5)1-2-7(15)16/h1-3,14H,(H,15,16)(H,17,18)/b2-1+
InChIKeyZPPHHCGRXSEIMF-OWOJBTEDSA-N
XLogP4.16
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid (CID 174221677) is (E)-3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1c(Br)cc(Br)c(NC(=O)O)c1Br.
What is the InChIKey of (E)-3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid?
The InChIKey is ZPPHHCGRXSEIMF-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H6Br3NO4/c11-5-3-6(12)9(14-10(17)18)8(13)4(5)1-2-7(15)16/h1-3,14H,(H,15,16)(H,17,18)/b2-1+.
What are the key properties of (E)-3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid?
(E)-3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid has a molecular weight of 443.87 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 174221677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).