5-iminopent-2-enoic acid

C5H7NO2 — CID 90825285

IUPAC5-iminopent-2-enoic acid
SMILES[H]/N=C/CC=CC(=O)O
InChIInChI=1S/C5H7NO2/c6-4-2-1-3-5(7)8/h1,3-4,6H,2H2,(H,7,8)/b3-1?,6-4+
InChIKeyJSFDJVXDPRSMCV-WMBAVETBSA-N
MW113.12 g/mol
LogP0.67
Rot. Bonds3

About 5-iminopent-2-enoic acid

5-iminopent-2-enoic acid (PubChem CID 90825285) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 5-iminopent-2-enoic acid.

Molecular Properties

Compound Name5-iminopent-2-enoic acid
PubChem CID90825285
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name5-iminopent-2-enoic acid
SMILES[H]/N=C/CC=CC(=O)O
InChIInChI=1S/C5H7NO2/c6-4-2-1-3-5(7)8/h1,3-4,6H,2H2,(H,7,8)/b3-1?,6-4+
InChIKeyJSFDJVXDPRSMCV-WMBAVETBSA-N
XLogP0.67
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.67
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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Frequently Asked Questions

What is the IUPAC name of 5-iminopent-2-enoic acid?
The IUPAC name of 5-iminopent-2-enoic acid (CID 90825285) is 5-iminopent-2-enoic acid.
What is the SMILES notation for 5-iminopent-2-enoic acid?
The canonical SMILES for 5-iminopent-2-enoic acid is [H]/N=C/CC=CC(=O)O.
What is the InChIKey of 5-iminopent-2-enoic acid?
The InChIKey is JSFDJVXDPRSMCV-WMBAVETBSA-N. The full InChI is InChI=1S/C5H7NO2/c6-4-2-1-3-5(7)8/h1,3-4,6H,2H2,(H,7,8)/b3-1?,6-4+.
What are the key properties of 5-iminopent-2-enoic acid?
5-iminopent-2-enoic acid has a molecular weight of 113.12 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iminopent-2-enoic acid is sourced from PubChem (CID 90825285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).