(Z)-4-carbamimidoyloxy-4-oxobut-2-enoic acid

C5H6N2O4 — CID 174781461

IUPAC(Z)-4-carbamimidoyloxy-4-oxobut-2-enoic acid
SMILES[H]/N=C(\N)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C5H6N2O4/c6-5(7)11-4(10)2-1-3(8)9/h1-2H,(H3,6,7)(H,8,9)/b2-1-
InChIKeyQPDPRIQVAYIVBA-UPHRSURJSA-N
MW158.11 g/mol
LogP-0.94
Rot. Bonds2

About (Z)-4-carbamimidoyloxy-4-oxobut-2-enoic acid

(Z)-4-carbamimidoyloxy-4-oxobut-2-enoic acid (PubChem CID 174781461) has the molecular formula C5H6N2O4 and a molecular weight of 158.11 g/mol. Its IUPAC name is (Z)-4-carbamimidoyloxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-carbamimidoyloxy-4-oxobut-2-enoic acid
PubChem CID174781461
Molecular FormulaC5H6N2O4
Molecular Weight158.11 g/mol
Exact Mass158.03
IUPAC Name(Z)-4-carbamimidoyloxy-4-oxobut-2-enoic acid
SMILES[H]/N=C(\N)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C5H6N2O4/c6-5(7)11-4(10)2-1-3(8)9/h1-2H,(H3,6,7)(H,8,9)/b2-1-
InChIKeyQPDPRIQVAYIVBA-UPHRSURJSA-N
XLogP-0.94
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis((E)-but-2-enedioic acid);hydrazine
CID 174490734
4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid
CID 154353542
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid
CID 123873468
(E)-3-carbamimidoylsulfanylprop-2-enoic acid;hydrobromide
CID 167713305
carbamimidoyl N-aminocarbamate
CID 174816859
4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid
CID 154142672
(Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid
CID 88671103
3-(4-carbamimidoylphenyl)prop-2-enoic acid
CID 54071755
(Z)-4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid;prop-2-enoic acid
CID 175355038
4-amino-4-oxobut-2-enoic acid;azane
CID 173246306
(Z)-4-amino-4-oxobut-2-enoic acid;hydrate
CID 88673032

Frequently Asked Questions

What is the IUPAC name of (Z)-4-carbamimidoyloxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-carbamimidoyloxy-4-oxobut-2-enoic acid (CID 174781461) is (Z)-4-carbamimidoyloxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-carbamimidoyloxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-carbamimidoyloxy-4-oxobut-2-enoic acid is [H]/N=C(\N)OC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-carbamimidoyloxy-4-oxobut-2-enoic acid?
The InChIKey is QPDPRIQVAYIVBA-UPHRSURJSA-N. The full InChI is InChI=1S/C5H6N2O4/c6-5(7)11-4(10)2-1-3(8)9/h1-2H,(H3,6,7)(H,8,9)/b2-1-.
What are the key properties of (Z)-4-carbamimidoyloxy-4-oxobut-2-enoic acid?
(Z)-4-carbamimidoyloxy-4-oxobut-2-enoic acid has a molecular weight of 158.11 g/mol, XLogP of -0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-carbamimidoyloxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 174781461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).