4-(2-methylpropanimidoyl)pent-2-enedioic acid

C9H13NO4 — CID 91167834

IUPAC4-(2-methylpropanimidoyl)pent-2-enedioic acid
SMILES[H]/N=C(\C(C)C)C(C=CC(=O)O)C(=O)O
InChIInChI=1S/C9H13NO4/c1-5(2)8(10)6(9(13)14)3-4-7(11)12/h3-6,10H,1-2H3,(H,11,12)(H,13,14)/b4-3?,10-8+
InChIKeyANVCDTJHUPLDAB-KOUVMCIVSA-N
MW199.21 g/mol
LogP1.00
Rot. Bonds5

About 4-(2-methylpropanimidoyl)pent-2-enedioic acid

4-(2-methylpropanimidoyl)pent-2-enedioic acid (PubChem CID 91167834) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-(2-methylpropanimidoyl)pent-2-enedioic acid.

Molecular Properties

Compound Name4-(2-methylpropanimidoyl)pent-2-enedioic acid
PubChem CID91167834
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name4-(2-methylpropanimidoyl)pent-2-enedioic acid
SMILES[H]/N=C(\C(C)C)C(C=CC(=O)O)C(=O)O
InChIInChI=1S/C9H13NO4/c1-5(2)8(10)6(9(13)14)3-4-7(11)12/h3-6,10H,1-2H3,(H,11,12)(H,13,14)/b4-3?,10-8+
InChIKeyANVCDTJHUPLDAB-KOUVMCIVSA-N
XLogP1.00
TPSA98.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.00
H-Bond Donors ≤ 53
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 4-(2-methylpropanimidoyl)pent-2-enedioic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropanimidoyl)pent-2-enedioic acid?
The IUPAC name of 4-(2-methylpropanimidoyl)pent-2-enedioic acid (CID 91167834) is 4-(2-methylpropanimidoyl)pent-2-enedioic acid.
What is the SMILES notation for 4-(2-methylpropanimidoyl)pent-2-enedioic acid?
The canonical SMILES for 4-(2-methylpropanimidoyl)pent-2-enedioic acid is [H]/N=C(\C(C)C)C(C=CC(=O)O)C(=O)O.
What is the InChIKey of 4-(2-methylpropanimidoyl)pent-2-enedioic acid?
The InChIKey is ANVCDTJHUPLDAB-KOUVMCIVSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5(2)8(10)6(9(13)14)3-4-7(11)12/h3-6,10H,1-2H3,(H,11,12)(H,13,14)/b4-3?,10-8+.
What are the key properties of 4-(2-methylpropanimidoyl)pent-2-enedioic acid?
4-(2-methylpropanimidoyl)pent-2-enedioic acid has a molecular weight of 199.21 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropanimidoyl)pent-2-enedioic acid is sourced from PubChem (CID 91167834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).