(Z)-2-(1-carboxyprop-2-enylideneamino)but-2-enoic acid

C8H9NO4 — CID 129103558

IUPAC(Z)-2-(1-carboxyprop-2-enylideneamino)but-2-enoic acid
SMILESC=C/C(=N\C(=C/C)C(=O)O)C(=O)O
InChIInChI=1S/C8H9NO4/c1-3-5(7(10)11)9-6(4-2)8(12)13/h3-4H,1H2,2H3,(H,10,11)(H,12,13)/b6-4-,9-5+
InChIKeyVWYNUIOCTSSWIY-QUNSIMLLSA-N
MW183.16 g/mol
LogP0.69
Rot. Bonds4

About (Z)-2-(1-carboxyprop-2-enylideneamino)but-2-enoic acid

(Z)-2-(1-carboxyprop-2-enylideneamino)but-2-enoic acid (PubChem CID 129103558) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is (Z)-2-(1-carboxyprop-2-enylideneamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(1-carboxyprop-2-enylideneamino)but-2-enoic acid
PubChem CID129103558
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name(Z)-2-(1-carboxyprop-2-enylideneamino)but-2-enoic acid
SMILESC=C/C(=N\C(=C/C)C(=O)O)C(=O)O
InChIInChI=1S/C8H9NO4/c1-3-5(7(10)11)9-6(4-2)8(12)13/h3-4H,1H2,2H3,(H,10,11)(H,12,13)/b6-4-,9-5+
InChIKeyVWYNUIOCTSSWIY-QUNSIMLLSA-N
XLogP0.69
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2-(1-carboxyprop-2-enylideneamino)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(prop-1-ene);prop-2-enoic acid
CID 118194844
(4Z)-3-N-methyl-4-N-methylidenehexa-1,4-diene-3,4-diimine
CID 134360187
carbonic acid;prop-1-ene;trihydrofluoride
CID 174985064
methanol;prop-2-enoic acid
CID 159043362
but-3-en-2-one;hydrochloride
CID 172746503
tris(but-3-en-2-one);tungsten
CID 54606302
carbonic acid;phosphane;prop-1-ene
CID 174648548
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185
2-methylprop-1-ene;2-methylprop-2-enoic acid;prop-1-ene;prop-2-enoic acid
CID 162195098
(E)-3-[[amino(methylsulfanyl)methylidene]amino]-2-methylidenepent-3-enoic acid
CID 155706553
2,2-dimethylpropanoic acid;prop-2-enoic acid
CID 88656753
acetic acid;carbonic acid;prop-1-ene
CID 87718804

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1-carboxyprop-2-enylideneamino)but-2-enoic acid?
The IUPAC name of (Z)-2-(1-carboxyprop-2-enylideneamino)but-2-enoic acid (CID 129103558) is (Z)-2-(1-carboxyprop-2-enylideneamino)but-2-enoic acid.
What is the SMILES notation for (Z)-2-(1-carboxyprop-2-enylideneamino)but-2-enoic acid?
The canonical SMILES for (Z)-2-(1-carboxyprop-2-enylideneamino)but-2-enoic acid is C=C/C(=N\C(=C/C)C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-(1-carboxyprop-2-enylideneamino)but-2-enoic acid?
The InChIKey is VWYNUIOCTSSWIY-QUNSIMLLSA-N. The full InChI is InChI=1S/C8H9NO4/c1-3-5(7(10)11)9-6(4-2)8(12)13/h3-4H,1H2,2H3,(H,10,11)(H,12,13)/b6-4-,9-5+.
What are the key properties of (Z)-2-(1-carboxyprop-2-enylideneamino)but-2-enoic acid?
(Z)-2-(1-carboxyprop-2-enylideneamino)but-2-enoic acid has a molecular weight of 183.16 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1-carboxyprop-2-enylideneamino)but-2-enoic acid is sourced from PubChem (CID 129103558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).