(2E)-2-ethylidene-3-iminopentanoic acid

C7H11NO2 — CID 123503277

IUPAC(2E)-2-ethylidene-3-iminopentanoic acid
SMILES[H]/N=C(CC)/C(=C\C)C(=O)O
InChIInChI=1S/C7H11NO2/c1-3-5(7(9)10)6(8)4-2/h3,8H,4H2,1-2H3,(H,9,10)/b5-3+,8-6+
InChIKeyUHONKHTUFAQRTB-QFXXITGJSA-N
MW141.17 g/mol
LogP1.45
Rot. Bonds3

About (2E)-2-ethylidene-3-iminopentanoic acid

(2E)-2-ethylidene-3-iminopentanoic acid (PubChem CID 123503277) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (2E)-2-ethylidene-3-iminopentanoic acid.

Molecular Properties

Compound Name(2E)-2-ethylidene-3-iminopentanoic acid
PubChem CID123503277
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(2E)-2-ethylidene-3-iminopentanoic acid
SMILES[H]/N=C(CC)/C(=C\C)C(=O)O
InChIInChI=1S/C7H11NO2/c1-3-5(7(9)10)6(8)4-2/h3,8H,4H2,1-2H3,(H,9,10)/b5-3+,8-6+
InChIKeyUHONKHTUFAQRTB-QFXXITGJSA-N
XLogP1.45
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.45
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

(3Z)-3-iminocyclohex-1-ene-1-carboxylic acid
CID 57221468
(2Z)-2-(1-fluoroethylidene)-3-iminopentanoic acid
CID 123851391
6-Iminocyclohexa-1,3-diene-1-carboxylic acid
CID 20541301
6-Iminocyclohexene-1-carboxylic acid
CID 55302146
4-Imino-2-methylpent-2-enoic acid
CID 57056935
(2E)-2-ethylidene-3-iminopent-4-enoic acid
CID 90705792
2-(2-Methylpropanimidoyl)pent-2-enedioic acid
CID 90809960
2-Ethanimidoylbut-2-enoic acid
CID 90954932
6-Amino-5-imino-2-propylhex-2-enoic acid
CID 91580667
(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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidene-3-iminopentanoic acid?
The IUPAC name of (2E)-2-ethylidene-3-iminopentanoic acid (CID 123503277) is (2E)-2-ethylidene-3-iminopentanoic acid.
What is the SMILES notation for (2E)-2-ethylidene-3-iminopentanoic acid?
The canonical SMILES for (2E)-2-ethylidene-3-iminopentanoic acid is [H]/N=C(CC)/C(=C\C)C(=O)O.
What is the InChIKey of (2E)-2-ethylidene-3-iminopentanoic acid?
The InChIKey is UHONKHTUFAQRTB-QFXXITGJSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-5(7(9)10)6(8)4-2/h3,8H,4H2,1-2H3,(H,9,10)/b5-3+,8-6+.
What are the key properties of (2E)-2-ethylidene-3-iminopentanoic acid?
(2E)-2-ethylidene-3-iminopentanoic acid has a molecular weight of 141.17 g/mol, XLogP of 1.45, 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-iminopentanoic acid is sourced from PubChem (CID 123503277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).