4-amino-4-oxobut-2-enoic acid;buta-1,3-diene

C8H11NO3 — CID 173116521

IUPAC4-amino-4-oxobut-2-enoic acid;buta-1,3-diene
SMILESC=CC=C.NC(=O)C=CC(=O)O
InChIInChI=1S/C4H5NO3.C4H6/c5-3(6)1-2-4(7)8;1-3-4-2/h1-2H,(H2,5,6)(H,7,8);3-4H,1-2H2
InChIKeyKELRQQCQFASYHR-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.47
Rot. Bonds3

About 4-amino-4-oxobut-2-enoic acid;buta-1,3-diene

4-amino-4-oxobut-2-enoic acid;buta-1,3-diene (PubChem CID 173116521) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-amino-4-oxobut-2-enoic acid;buta-1,3-diene.

Molecular Properties

Compound Name4-amino-4-oxobut-2-enoic acid;buta-1,3-diene
PubChem CID173116521
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name4-amino-4-oxobut-2-enoic acid;buta-1,3-diene
SMILESC=CC=C.NC(=O)C=CC(=O)O
InChIInChI=1S/C4H5NO3.C4H6/c5-3(6)1-2-4(7)8;1-3-4-2/h1-2H,(H2,5,6)(H,7,8);3-4H,1-2H2
InChIKeyKELRQQCQFASYHR-UHFFFAOYSA-N
XLogP0.47
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.47
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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Related Compounds

(E)-but-2-enedioic acid;bis(prop-2-enamide)
CID 174486648
4-amino-4-oxobut-2-enoic acid;azane
CID 173246306
(Z)-4-amino-4-oxobut-2-enoic acid;hydrate
CID 88673032
disodium;but-2-enedioic acid;hydride;prop-2-enamide;prop-2-enoic acid
CID 173333489
but-2-enamide;but-2-enedioic acid
CID 159670404
bis((E)-but-2-enedioic acid);hydrazine
CID 174490734
(E)-but-2-enedioic acid;formaldehyde
CID 88669172
hepta-2,5-dienediamide;prop-2-enoic acid
CID 159289765
sodium;(Z)-but-2-enedioic acid;ethene
CID 54602803
(Z)-but-2-enedioic acid;ethene;manganese
CID 54606396
CID 76552400
CID 76552400
(Z)-but-2-enedioic acid;manganese
CID 87121555

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxobut-2-enoic acid;buta-1,3-diene?
The IUPAC name of 4-amino-4-oxobut-2-enoic acid;buta-1,3-diene (CID 173116521) is 4-amino-4-oxobut-2-enoic acid;buta-1,3-diene.
What is the SMILES notation for 4-amino-4-oxobut-2-enoic acid;buta-1,3-diene?
The canonical SMILES for 4-amino-4-oxobut-2-enoic acid;buta-1,3-diene is C=CC=C.NC(=O)C=CC(=O)O.
What is the InChIKey of 4-amino-4-oxobut-2-enoic acid;buta-1,3-diene?
The InChIKey is KELRQQCQFASYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3.C4H6/c5-3(6)1-2-4(7)8;1-3-4-2/h1-2H,(H2,5,6)(H,7,8);3-4H,1-2H2.
What are the key properties of 4-amino-4-oxobut-2-enoic acid;buta-1,3-diene?
4-amino-4-oxobut-2-enoic acid;buta-1,3-diene has a molecular weight of 169.18 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxobut-2-enoic acid;buta-1,3-diene is sourced from PubChem (CID 173116521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).