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

C10H6Br3NO4 — CID 174221678

IUPAC3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1c(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)
InChIKeyZPPHHCGRXSEIMF-UHFFFAOYSA-N
MW443.87 g/mol
LogP4.16
Rot. Bonds3

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

3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid (PubChem CID 174221678) has the molecular formula C10H6Br3NO4 and a molecular weight of 443.87 g/mol. Its IUPAC name is 3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid
PubChem CID174221678
Molecular FormulaC10H6Br3NO4
Molecular Weight443.87 g/mol
Exact Mass440.78
IUPAC Name3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1c(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)
InChIKeyZPPHHCGRXSEIMF-UHFFFAOYSA-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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Related Compounds

CID 5383024
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CID 6037497
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CID 60650311
CID 60650311
CID 114042632
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CID 174221677
CID 174221677
CID 293245
CID 293245
CID 28811119
CID 28811119
CID 43396213
CID 43396213
CID 81700597
CID 81700597
CID 82761563
CID 82761563
CID 91688672
CID 91688672
CID 91688675
CID 91688675

Frequently Asked Questions

What is the IUPAC name of 3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid (CID 174221678) is 3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid is O=C(O)C=Cc1c(Br)cc(Br)c(NC(=O)O)c1Br.
What is the InChIKey of 3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid?
The InChIKey is ZPPHHCGRXSEIMF-UHFFFAOYSA-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).
What are the key properties of 3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid?
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 3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 174221678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).