2-methyliminohexa-3,5-dienoic acid

C7H9NO2 — CID 91450991

IUPAC2-methyliminohexa-3,5-dienoic acid
SMILESC=CC=C/C(=N\C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-4-5-6(8-2)7(9)10/h3-5H,1H2,2H3,(H,9,10)/b5-4?,8-6+
InChIKeyODLGNOBSBJVQGM-MJZAGPDTSA-N
MW139.15 g/mol
LogP0.88
Rot. Bonds3

About 2-methyliminohexa-3,5-dienoic acid

2-methyliminohexa-3,5-dienoic acid (PubChem CID 91450991) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 2-methyliminohexa-3,5-dienoic acid.

Molecular Properties

Compound Name2-methyliminohexa-3,5-dienoic acid
PubChem CID91450991
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name2-methyliminohexa-3,5-dienoic acid
SMILESC=CC=C/C(=N\C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-4-5-6(8-2)7(9)10/h3-5H,1H2,2H3,(H,9,10)/b5-4?,8-6+
InChIKeyODLGNOBSBJVQGM-MJZAGPDTSA-N
XLogP0.88
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyliminohexa-3,5-dienoic acid?
The IUPAC name of 2-methyliminohexa-3,5-dienoic acid (CID 91450991) is 2-methyliminohexa-3,5-dienoic acid.
What is the SMILES notation for 2-methyliminohexa-3,5-dienoic acid?
The canonical SMILES for 2-methyliminohexa-3,5-dienoic acid is C=CC=C/C(=N\C)C(=O)O.
What is the InChIKey of 2-methyliminohexa-3,5-dienoic acid?
The InChIKey is ODLGNOBSBJVQGM-MJZAGPDTSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-4-5-6(8-2)7(9)10/h3-5H,1H2,2H3,(H,9,10)/b5-4?,8-6+.
What are the key properties of 2-methyliminohexa-3,5-dienoic acid?
2-methyliminohexa-3,5-dienoic acid has a molecular weight of 139.15 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyliminohexa-3,5-dienoic acid is sourced from PubChem (CID 91450991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).