(Z,2E)-2-ethylidene-5-iminopent-3-enoic acid

C7H9NO2 — CID 146228852

IUPAC(Z,2E)-2-ethylidene-5-iminopent-3-enoic acid
SMILES[H]/N=C/C=C\C(=C/C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-2-6(7(9)10)4-3-5-8/h2-5,8H,1H3,(H,9,10)/b4-3-,6-2+,8-5+
InChIKeyZLUQPOBUEYRANW-XVPWVEDESA-N
MW139.15 g/mol
LogP1.22
Rot. Bonds3

About (Z,2E)-2-ethylidene-5-iminopent-3-enoic acid

(Z,2E)-2-ethylidene-5-iminopent-3-enoic acid (PubChem CID 146228852) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (Z,2E)-2-ethylidene-5-iminopent-3-enoic acid.

Molecular Properties

Compound Name(Z,2E)-2-ethylidene-5-iminopent-3-enoic acid
PubChem CID146228852
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(Z,2E)-2-ethylidene-5-iminopent-3-enoic acid
SMILES[H]/N=C/C=C\C(=C/C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-2-6(7(9)10)4-3-5-8/h2-5,8H,1H3,(H,9,10)/b4-3-,6-2+,8-5+
InChIKeyZLUQPOBUEYRANW-XVPWVEDESA-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 (Z,2E)-2-ethylidene-5-iminopent-3-enoic acid?
The IUPAC name of (Z,2E)-2-ethylidene-5-iminopent-3-enoic acid (CID 146228852) is (Z,2E)-2-ethylidene-5-iminopent-3-enoic acid.
What is the SMILES notation for (Z,2E)-2-ethylidene-5-iminopent-3-enoic acid?
The canonical SMILES for (Z,2E)-2-ethylidene-5-iminopent-3-enoic acid is [H]/N=C/C=C\C(=C/C)C(=O)O.
What is the InChIKey of (Z,2E)-2-ethylidene-5-iminopent-3-enoic acid?
The InChIKey is ZLUQPOBUEYRANW-XVPWVEDESA-N. The full InChI is InChI=1S/C7H9NO2/c1-2-6(7(9)10)4-3-5-8/h2-5,8H,1H3,(H,9,10)/b4-3-,6-2+,8-5+.
What are the key properties of (Z,2E)-2-ethylidene-5-iminopent-3-enoic acid?
(Z,2E)-2-ethylidene-5-iminopent-3-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 (Z,2E)-2-ethylidene-5-iminopent-3-enoic acid is sourced from PubChem (CID 146228852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).