2-(aminomethyl)hexa-2,5-dienoic acid

C7H11NO2 — CID 173099736

IUPAC2-(aminomethyl)hexa-2,5-dienoic acid
SMILESC=CCC=C(CN)C(=O)O
InChIInChI=1S/C7H11NO2/c1-2-3-4-6(5-8)7(9)10/h2,4H,1,3,5,8H2,(H,9,10)
InChIKeyONEYRLMJTPZXLT-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.53
Rot. Bonds4

About 2-(aminomethyl)hexa-2,5-dienoic acid

2-(aminomethyl)hexa-2,5-dienoic acid (PubChem CID 173099736) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 2-(aminomethyl)hexa-2,5-dienoic acid.

Molecular Properties

Compound Name2-(aminomethyl)hexa-2,5-dienoic acid
PubChem CID173099736
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name2-(aminomethyl)hexa-2,5-dienoic acid
SMILESC=CCC=C(CN)C(=O)O
InChIInChI=1S/C7H11NO2/c1-2-3-4-6(5-8)7(9)10/h2,4H,1,3,5,8H2,(H,9,10)
InChIKeyONEYRLMJTPZXLT-UHFFFAOYSA-N
XLogP0.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)hexa-2,5-dienoic acid?
The IUPAC name of 2-(aminomethyl)hexa-2,5-dienoic acid (CID 173099736) is 2-(aminomethyl)hexa-2,5-dienoic acid.
What is the SMILES notation for 2-(aminomethyl)hexa-2,5-dienoic acid?
The canonical SMILES for 2-(aminomethyl)hexa-2,5-dienoic acid is C=CCC=C(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)hexa-2,5-dienoic acid?
The InChIKey is ONEYRLMJTPZXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-2-3-4-6(5-8)7(9)10/h2,4H,1,3,5,8H2,(H,9,10).
What are the key properties of 2-(aminomethyl)hexa-2,5-dienoic acid?
2-(aminomethyl)hexa-2,5-dienoic acid has a molecular weight of 141.17 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)hexa-2,5-dienoic acid is sourced from PubChem (CID 173099736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).