(E)-6-amino-5,6-dioxohex-3-enoic acid

C6H7NO4 — CID 90783659

IUPAC(E)-6-amino-5,6-dioxohex-3-enoic acid
SMILESNC(=O)C(=O)/C=C/CC(=O)O
InChIInChI=1S/C6H7NO4/c7-6(11)4(8)2-1-3-5(9)10/h1-2H,3H2,(H2,7,11)(H,9,10)/b2-1+
InChIKeyPUKRTKCICKNVCO-OWOJBTEDSA-N
MW157.12 g/mol
LogP-0.93
Rot. Bonds4

About (E)-6-amino-5,6-dioxohex-3-enoic acid

(E)-6-amino-5,6-dioxohex-3-enoic acid (PubChem CID 90783659) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is (E)-6-amino-5,6-dioxohex-3-enoic acid.

Molecular Properties

Compound Name(E)-6-amino-5,6-dioxohex-3-enoic acid
PubChem CID90783659
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Name(E)-6-amino-5,6-dioxohex-3-enoic acid
SMILESNC(=O)C(=O)/C=C/CC(=O)O
InChIInChI=1S/C6H7NO4/c7-6(11)4(8)2-1-3-5(9)10/h1-2H,3H2,(H2,7,11)(H,9,10)/b2-1+
InChIKeyPUKRTKCICKNVCO-OWOJBTEDSA-N
XLogP-0.93
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pent-2-enedioic acid
CID 87399612
(Z)-5-oxohex-3-enoic acid
CID 14088633
cyclohexane;(E)-pent-2-enedioic acid
CID 174977639
(Z)-5-aminopent-3-enoic acid;hydrochloride
CID 51051211
(E)-6-aminohex-3-enoic acid
CID 19017972
(E)-4-sulfanylbut-3-enoic acid
CID 87827662
(E)-6-oxohept-3-enedioic acid
CID 15386024
6-iodo-5-oxoicosa-3,6-dienoic acid
CID 90768671
pent-2-enedioic acid;prop-1-ene-1,2,3-tricarboxylic acid
CID 175202783
5-oxohex-2-enamide
CID 53395079
(E)-2-oxohex-3-enedioate
CID 25245156
4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid
CID 170483355

Frequently Asked Questions

What is the IUPAC name of (E)-6-amino-5,6-dioxohex-3-enoic acid?
The IUPAC name of (E)-6-amino-5,6-dioxohex-3-enoic acid (CID 90783659) is (E)-6-amino-5,6-dioxohex-3-enoic acid.
What is the SMILES notation for (E)-6-amino-5,6-dioxohex-3-enoic acid?
The canonical SMILES for (E)-6-amino-5,6-dioxohex-3-enoic acid is NC(=O)C(=O)/C=C/CC(=O)O.
What is the InChIKey of (E)-6-amino-5,6-dioxohex-3-enoic acid?
The InChIKey is PUKRTKCICKNVCO-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H7NO4/c7-6(11)4(8)2-1-3-5(9)10/h1-2H,3H2,(H2,7,11)(H,9,10)/b2-1+.
What are the key properties of (E)-6-amino-5,6-dioxohex-3-enoic acid?
(E)-6-amino-5,6-dioxohex-3-enoic acid has a molecular weight of 157.12 g/mol, XLogP of -0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-amino-5,6-dioxohex-3-enoic acid is sourced from PubChem (CID 90783659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).