2-methyl-4-methyliminobut-2-enoic acid

C6H9NO2 — CID 90867656

IUPAC2-methyl-4-methyliminobut-2-enoic acid
SMILESC/N=C/C=C(C)C(=O)O
InChIInChI=1S/C6H9NO2/c1-5(6(8)9)3-4-7-2/h3-4H,1-2H3,(H,8,9)/b5-3?,7-4+
InChIKeyNJQNVLUOKXVPCJ-WWSNNFSYSA-N
MW127.14 g/mol
LogP0.72
Rot. Bonds2

About 2-methyl-4-methyliminobut-2-enoic acid

2-methyl-4-methyliminobut-2-enoic acid (PubChem CID 90867656) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 2-methyl-4-methyliminobut-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-methyliminobut-2-enoic acid
PubChem CID90867656
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name2-methyl-4-methyliminobut-2-enoic acid
SMILESC/N=C/C=C(C)C(=O)O
InChIInChI=1S/C6H9NO2/c1-5(6(8)9)3-4-7-2/h3-4H,1-2H3,(H,8,9)/b5-3?,7-4+
InChIKeyNJQNVLUOKXVPCJ-WWSNNFSYSA-N
XLogP0.72
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.72
H-Bond Donors ≤ 51
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 2-methyl-4-methyliminobut-2-enoic acid?
The IUPAC name of 2-methyl-4-methyliminobut-2-enoic acid (CID 90867656) is 2-methyl-4-methyliminobut-2-enoic acid.
What is the SMILES notation for 2-methyl-4-methyliminobut-2-enoic acid?
The canonical SMILES for 2-methyl-4-methyliminobut-2-enoic acid is C/N=C/C=C(C)C(=O)O.
What is the InChIKey of 2-methyl-4-methyliminobut-2-enoic acid?
The InChIKey is NJQNVLUOKXVPCJ-WWSNNFSYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5(6(8)9)3-4-7-2/h3-4H,1-2H3,(H,8,9)/b5-3?,7-4+.
What are the key properties of 2-methyl-4-methyliminobut-2-enoic acid?
2-methyl-4-methyliminobut-2-enoic acid has a molecular weight of 127.14 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methyliminobut-2-enoic acid is sourced from PubChem (CID 90867656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).