4-(3-aminopropylidene)-2-methylpent-2-enedioic acid

C9H13NO4 — CID 87450271

IUPAC4-(3-aminopropylidene)-2-methylpent-2-enedioic acid
SMILESCC(=CC(=CCCN)C(=O)O)C(=O)O
InChIInChI=1S/C9H13NO4/c1-6(8(11)12)5-7(9(13)14)3-2-4-10/h3,5H,2,4,10H2,1H3,(H,11,12)(H,13,14)
InChIKeyCCBKNBNTOBWSBA-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.38
Rot. Bonds5

About 4-(3-aminopropylidene)-2-methylpent-2-enedioic acid

4-(3-aminopropylidene)-2-methylpent-2-enedioic acid (PubChem CID 87450271) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-(3-aminopropylidene)-2-methylpent-2-enedioic acid.

Molecular Properties

Compound Name4-(3-aminopropylidene)-2-methylpent-2-enedioic acid
PubChem CID87450271
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name4-(3-aminopropylidene)-2-methylpent-2-enedioic acid
SMILESCC(=CC(=CCCN)C(=O)O)C(=O)O
InChIInChI=1S/C9H13NO4/c1-6(8(11)12)5-7(9(13)14)3-2-4-10/h3,5H,2,4,10H2,1H3,(H,11,12)(H,13,14)
InChIKeyCCBKNBNTOBWSBA-UHFFFAOYSA-N
XLogP0.38
TPSA100.62 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 ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropylidene)-2-methylpent-2-enedioic acid?
The IUPAC name of 4-(3-aminopropylidene)-2-methylpent-2-enedioic acid (CID 87450271) is 4-(3-aminopropylidene)-2-methylpent-2-enedioic acid.
What is the SMILES notation for 4-(3-aminopropylidene)-2-methylpent-2-enedioic acid?
The canonical SMILES for 4-(3-aminopropylidene)-2-methylpent-2-enedioic acid is CC(=CC(=CCCN)C(=O)O)C(=O)O.
What is the InChIKey of 4-(3-aminopropylidene)-2-methylpent-2-enedioic acid?
The InChIKey is CCBKNBNTOBWSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6(8(11)12)5-7(9(13)14)3-2-4-10/h3,5H,2,4,10H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-(3-aminopropylidene)-2-methylpent-2-enedioic acid?
4-(3-aminopropylidene)-2-methylpent-2-enedioic acid has a molecular weight of 199.21 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropylidene)-2-methylpent-2-enedioic acid is sourced from PubChem (CID 87450271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).