4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-oxobut-2-enoic acid

C11H12FNO3 — CID 123757955

IUPAC4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-oxobut-2-enoic acid
SMILESCC1(F)C=CC(NC(=O)C=CC(=O)O)=CC1
InChIInChI=1S/C11H12FNO3/c1-11(12)6-4-8(5-7-11)13-9(14)2-3-10(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyHWXIUCORPCVOLT-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.32
Rot. Bonds3

About 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-oxobut-2-enoic acid

4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 123757955) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-oxobut-2-enoic acid
PubChem CID123757955
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-oxobut-2-enoic acid
SMILESCC1(F)C=CC(NC(=O)C=CC(=O)O)=CC1
InChIInChI=1S/C11H12FNO3/c1-11(12)6-4-8(5-7-11)13-9(14)2-3-10(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyHWXIUCORPCVOLT-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-oxobut-2-enoic acid (CID 123757955) is 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-oxobut-2-enoic acid is CC1(F)C=CC(NC(=O)C=CC(=O)O)=CC1.
What is the InChIKey of 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is HWXIUCORPCVOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-11(12)6-4-8(5-7-11)13-9(14)2-3-10(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-oxobut-2-enoic acid?
4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 225.22 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 123757955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).