2-[(methylideneamino)methylidene]but-3-enoic acid

C6H7NO2 — CID 123653502

IUPAC2-[(methylideneamino)methylidene]but-3-enoic acid
SMILESC=CC(=CN=C)C(=O)O
InChIInChI=1S/C6H7NO2/c1-3-5(4-7-2)6(8)9/h3-4H,1-2H2,(H,8,9)
InChIKeyUWRHOXQUPIXABR-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.84
Rot. Bonds3

About 2-[(methylideneamino)methylidene]but-3-enoic acid

2-[(methylideneamino)methylidene]but-3-enoic acid (PubChem CID 123653502) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 2-[(methylideneamino)methylidene]but-3-enoic acid.

Molecular Properties

Compound Name2-[(methylideneamino)methylidene]but-3-enoic acid
PubChem CID123653502
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name2-[(methylideneamino)methylidene]but-3-enoic acid
SMILESC=CC(=CN=C)C(=O)O
InChIInChI=1S/C6H7NO2/c1-3-5(4-7-2)6(8)9/h3-4H,1-2H2,(H,8,9)
InChIKeyUWRHOXQUPIXABR-UHFFFAOYSA-N
XLogP0.84
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.84
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(methylideneamino)methylidene]but-3-enoic acid?
The IUPAC name of 2-[(methylideneamino)methylidene]but-3-enoic acid (CID 123653502) is 2-[(methylideneamino)methylidene]but-3-enoic acid.
What is the SMILES notation for 2-[(methylideneamino)methylidene]but-3-enoic acid?
The canonical SMILES for 2-[(methylideneamino)methylidene]but-3-enoic acid is C=CC(=CN=C)C(=O)O.
What is the InChIKey of 2-[(methylideneamino)methylidene]but-3-enoic acid?
The InChIKey is UWRHOXQUPIXABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-3-5(4-7-2)6(8)9/h3-4H,1-2H2,(H,8,9).
What are the key properties of 2-[(methylideneamino)methylidene]but-3-enoic acid?
2-[(methylideneamino)methylidene]but-3-enoic acid has a molecular weight of 125.13 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(methylideneamino)methylidene]but-3-enoic acid is sourced from PubChem (CID 123653502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).