(E)-2-ethenyl-4-iminopent-2-enoic acid

C7H9NO2 — CID 123696941

IUPAC(E)-2-ethenyl-4-iminopent-2-enoic acid
SMILES[H]/N=C(C)/C=C(\C=C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-6(7(9)10)4-5(2)8/h3-4,8H,1H2,2H3,(H,9,10)/b6-4+,8-5+
InChIKeyZYBHCPJTSUBLDW-HLQBBKRNSA-N
MW139.15 g/mol
LogP1.22
Rot. Bonds3

About (E)-2-ethenyl-4-iminopent-2-enoic acid

(E)-2-ethenyl-4-iminopent-2-enoic acid (PubChem CID 123696941) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (E)-2-ethenyl-4-iminopent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-ethenyl-4-iminopent-2-enoic acid
PubChem CID123696941
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(E)-2-ethenyl-4-iminopent-2-enoic acid
SMILES[H]/N=C(C)/C=C(\C=C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-6(7(9)10)4-5(2)8/h3-4,8H,1H2,2H3,(H,9,10)/b6-4+,8-5+
InChIKeyZYBHCPJTSUBLDW-HLQBBKRNSA-N
XLogP1.22
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (E)-2-ethenyl-4-iminopent-2-enoic acid?
The IUPAC name of (E)-2-ethenyl-4-iminopent-2-enoic acid (CID 123696941) is (E)-2-ethenyl-4-iminopent-2-enoic acid.
What is the SMILES notation for (E)-2-ethenyl-4-iminopent-2-enoic acid?
The canonical SMILES for (E)-2-ethenyl-4-iminopent-2-enoic acid is [H]/N=C(C)/C=C(\C=C)C(=O)O.
What is the InChIKey of (E)-2-ethenyl-4-iminopent-2-enoic acid?
The InChIKey is ZYBHCPJTSUBLDW-HLQBBKRNSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-6(7(9)10)4-5(2)8/h3-4,8H,1H2,2H3,(H,9,10)/b6-4+,8-5+.
What are the key properties of (E)-2-ethenyl-4-iminopent-2-enoic acid?
(E)-2-ethenyl-4-iminopent-2-enoic acid has a molecular weight of 139.15 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethenyl-4-iminopent-2-enoic acid is sourced from PubChem (CID 123696941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).