(1Z,3E)-1-aminobuta-1,3-diene-1,2,4-tricarboxylic acid

C7H7NO6 — CID 18699490

IUPAC(1Z,3E)-1-aminobuta-1,3-diene-1,2,4-tricarboxylic acid
SMILESN/C(C(=O)O)=C(/C=C/C(=O)O)C(=O)O
InChIInChI=1S/C7H7NO6/c8-5(7(13)14)3(6(11)12)1-2-4(9)10/h1-2H,8H2,(H,9,10)(H,11,12)(H,13,14)/b2-1+,5-3-
InChIKeySMDVEHRLRAWJGS-WFTYEQLWSA-N
MW201.13 g/mol
LogP-0.99
Rot. Bonds4

About (1Z,3E)-1-aminobuta-1,3-diene-1,2,4-tricarboxylic acid

(1Z,3E)-1-aminobuta-1,3-diene-1,2,4-tricarboxylic acid (PubChem CID 18699490) has the molecular formula C7H7NO6 and a molecular weight of 201.13 g/mol. Its IUPAC name is (1Z,3E)-1-aminobuta-1,3-diene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name(1Z,3E)-1-aminobuta-1,3-diene-1,2,4-tricarboxylic acid
PubChem CID18699490
Molecular FormulaC7H7NO6
Molecular Weight201.13 g/mol
Exact Mass201.03
IUPAC Name(1Z,3E)-1-aminobuta-1,3-diene-1,2,4-tricarboxylic acid
SMILESN/C(C(=O)O)=C(/C=C/C(=O)O)C(=O)O
InChIInChI=1S/C7H7NO6/c8-5(7(13)14)3(6(11)12)1-2-4(9)10/h1-2H,8H2,(H,9,10)(H,11,12)(H,13,14)/b2-1+,5-3-
InChIKeySMDVEHRLRAWJGS-WFTYEQLWSA-N
XLogP-0.99
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.13
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (1Z,3E)-1-aminobuta-1,3-diene-1,2,4-tricarboxylic acid?
The IUPAC name of (1Z,3E)-1-aminobuta-1,3-diene-1,2,4-tricarboxylic acid (CID 18699490) is (1Z,3E)-1-aminobuta-1,3-diene-1,2,4-tricarboxylic acid.
What is the SMILES notation for (1Z,3E)-1-aminobuta-1,3-diene-1,2,4-tricarboxylic acid?
The canonical SMILES for (1Z,3E)-1-aminobuta-1,3-diene-1,2,4-tricarboxylic acid is N/C(C(=O)O)=C(/C=C/C(=O)O)C(=O)O.
What is the InChIKey of (1Z,3E)-1-aminobuta-1,3-diene-1,2,4-tricarboxylic acid?
The InChIKey is SMDVEHRLRAWJGS-WFTYEQLWSA-N. The full InChI is InChI=1S/C7H7NO6/c8-5(7(13)14)3(6(11)12)1-2-4(9)10/h1-2H,8H2,(H,9,10)(H,11,12)(H,13,14)/b2-1+,5-3-.
What are the key properties of (1Z,3E)-1-aminobuta-1,3-diene-1,2,4-tricarboxylic acid?
(1Z,3E)-1-aminobuta-1,3-diene-1,2,4-tricarboxylic acid has a molecular weight of 201.13 g/mol, XLogP of -0.99, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1-aminobuta-1,3-diene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 18699490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).