(2E)-2-ethylidene-3-iminopent-4-enoic acid

C7H9NO2 — CID 90705792

IUPAC(2E)-2-ethylidene-3-iminopent-4-enoic acid
SMILES[H]/N=C(C=C)/C(=C\C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-5(7(9)10)6(8)4-2/h3-4,8H,2H2,1H3,(H,9,10)/b5-3+,8-6+
InChIKeyOJXOLBLDRAJHSN-QFXXITGJSA-N
MW139.15 g/mol
LogP1.22
Rot. Bonds3

About (2E)-2-ethylidene-3-iminopent-4-enoic acid

(2E)-2-ethylidene-3-iminopent-4-enoic acid (PubChem CID 90705792) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (2E)-2-ethylidene-3-iminopent-4-enoic acid.

Molecular Properties

Compound Name(2E)-2-ethylidene-3-iminopent-4-enoic acid
PubChem CID90705792
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(2E)-2-ethylidene-3-iminopent-4-enoic acid
SMILES[H]/N=C(C=C)/C(=C\C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-5(7(9)10)6(8)4-2/h3-4,8H,2H2,1H3,(H,9,10)/b5-3+,8-6+
InChIKeyOJXOLBLDRAJHSN-QFXXITGJSA-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'}

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Related Compounds

(2Z)-2-(1-fluoroethylidene)-3-iminopentanoic acid
CID 123851391
6-Iminocyclohexa-1,3-diene-1-carboxylic acid
CID 20541301
5-Iminohex-2-enedioic acid
CID 54218649
4-Imino-2-methylpent-2-enoic acid
CID 57056935
4-Iminocyclohexa-1,5-diene-1-carboxylic acid
CID 89037446
7-Iminocyclohepta-1,3,5-triene-1-carboxylic acid
CID 90753812
2-Ethanimidoylbut-2-enoic acid
CID 90954932
(2E)-2-ethanimidoylhexa-2,5-dienoic acid
CID 123214329
(Z)-2-ethanimidoylbut-2-enoic acid
CID 123311255
(E)-4-imino-2-methylhex-2-enoic acid
CID 123456235
(2E)-2-ethylidene-3-iminopentanoic acid
CID 123503277
(2E,4Z)-6-iminoocta-2,4-dienedioic acid
CID 123573869

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidene-3-iminopent-4-enoic acid?
The IUPAC name of (2E)-2-ethylidene-3-iminopent-4-enoic acid (CID 90705792) is (2E)-2-ethylidene-3-iminopent-4-enoic acid.
What is the SMILES notation for (2E)-2-ethylidene-3-iminopent-4-enoic acid?
The canonical SMILES for (2E)-2-ethylidene-3-iminopent-4-enoic acid is [H]/N=C(C=C)/C(=C\C)C(=O)O.
What is the InChIKey of (2E)-2-ethylidene-3-iminopent-4-enoic acid?
The InChIKey is OJXOLBLDRAJHSN-QFXXITGJSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-5(7(9)10)6(8)4-2/h3-4,8H,2H2,1H3,(H,9,10)/b5-3+,8-6+.
What are the key properties of (2E)-2-ethylidene-3-iminopent-4-enoic acid?
(2E)-2-ethylidene-3-iminopent-4-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 (2E)-2-ethylidene-3-iminopent-4-enoic acid is sourced from PubChem (CID 90705792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).