(E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid

C10H3Br4NO2 — CID 87391466

IUPAC(E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1c(Br)cc(Br)c(Br)c1Br)C(=O)O
InChIInChI=1S/C10H3Br4NO2/c11-6-2-7(12)9(14)8(13)5(6)1-4(3-15)10(16)17/h1-2H,(H,16,17)/b4-1+
InChIKeyAUSGOMVXYRZOCO-DAFODLJHSA-N
MW488.76 g/mol
LogP4.73
Rot. Bonds2

About (E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid

(E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid (PubChem CID 87391466) has the molecular formula C10H3Br4NO2 and a molecular weight of 488.76 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid
PubChem CID87391466
Molecular FormulaC10H3Br4NO2
Molecular Weight488.76 g/mol
Exact Mass484.69
IUPAC Name(E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1c(Br)cc(Br)c(Br)c1Br)C(=O)O
InChIInChI=1S/C10H3Br4NO2/c11-6-2-7(12)9(14)8(13)5(6)1-4(3-15)10(16)17/h1-2H,(H,16,17)/b4-1+
InChIKeyAUSGOMVXYRZOCO-DAFODLJHSA-N
XLogP4.73
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.76
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid (CID 87391466) is (E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid is N#C/C(=C\c1c(Br)cc(Br)c(Br)c1Br)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid?
The InChIKey is AUSGOMVXYRZOCO-DAFODLJHSA-N. The full InChI is InChI=1S/C10H3Br4NO2/c11-6-2-7(12)9(14)8(13)5(6)1-4(3-15)10(16)17/h1-2H,(H,16,17)/b4-1+.
What are the key properties of (E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid?
(E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid has a molecular weight of 488.76 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid is sourced from PubChem (CID 87391466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).