(2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid

C8H9BrFNO2 — CID 145186640

IUPAC(2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid
SMILESC/C(Br)=C\C=C(N)/C(=C/F)C(=O)O
InChIInChI=1S/C8H9BrFNO2/c1-5(9)2-3-7(11)6(4-10)8(12)13/h2-4H,11H2,1H3,(H,12,13)/b5-2+,6-4-,7-3+
InChIKeyYYUBCQDHFSVTBH-KWXRLIGESA-N
MW250.07 g/mol
LogP2.07
Rot. Bonds3

About (2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid

(2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid (PubChem CID 145186640) has the molecular formula C8H9BrFNO2 and a molecular weight of 250.07 g/mol. Its IUPAC name is (2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid.

Molecular Properties

Compound Name(2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid
PubChem CID145186640
Molecular FormulaC8H9BrFNO2
Molecular Weight250.07 g/mol
Exact Mass248.98
IUPAC Name(2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid
SMILESC/C(Br)=C\C=C(N)/C(=C/F)C(=O)O
InChIInChI=1S/C8H9BrFNO2/c1-5(9)2-3-7(11)6(4-10)8(12)13/h2-4H,11H2,1H3,(H,12,13)/b5-2+,6-4-,7-3+
InChIKeyYYUBCQDHFSVTBH-KWXRLIGESA-N
XLogP2.07
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.07
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid?
The IUPAC name of (2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid (CID 145186640) is (2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid.
What is the SMILES notation for (2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid?
The canonical SMILES for (2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid is C/C(Br)=C\C=C(N)/C(=C/F)C(=O)O.
What is the InChIKey of (2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid?
The InChIKey is YYUBCQDHFSVTBH-KWXRLIGESA-N. The full InChI is InChI=1S/C8H9BrFNO2/c1-5(9)2-3-7(11)6(4-10)8(12)13/h2-4H,11H2,1H3,(H,12,13)/b5-2+,6-4-,7-3+.
What are the key properties of (2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid?
(2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid has a molecular weight of 250.07 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid is sourced from PubChem (CID 145186640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).