2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid

C12H7ClFNO4 — CID 79348912

IUPAC2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1C(=O)C(=O)c2cc(Cl)c(F)cc21)C(=O)O
InChIInChI=1S/C12H7ClFNO4/c1-5(12(18)19)4-15-9-3-8(14)7(13)2-6(9)10(16)11(15)17/h2-3H,1,4H2,(H,18,19)
InChIKeyQGRXEWIZAOYCLQ-UHFFFAOYSA-N
MW283.64 g/mol
LogP1.65
Rot. Bonds3

About 2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid

2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid (PubChem CID 79348912) has the molecular formula C12H7ClFNO4 and a molecular weight of 283.64 g/mol. Its IUPAC name is 2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid
PubChem CID79348912
Molecular FormulaC12H7ClFNO4
Molecular Weight283.64 g/mol
Exact Mass283.00
IUPAC Name2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1C(=O)C(=O)c2cc(Cl)c(F)cc21)C(=O)O
InChIInChI=1S/C12H7ClFNO4/c1-5(12(18)19)4-15-9-3-8(14)7(13)2-6(9)10(16)11(15)17/h2-3H,1,4H2,(H,18,19)
InChIKeyQGRXEWIZAOYCLQ-UHFFFAOYSA-N
XLogP1.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.64
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid (CID 79348912) is 2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid is C=C(CN1C(=O)C(=O)c2cc(Cl)c(F)cc21)C(=O)O.
What is the InChIKey of 2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid?
The InChIKey is QGRXEWIZAOYCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFNO4/c1-5(12(18)19)4-15-9-3-8(14)7(13)2-6(9)10(16)11(15)17/h2-3H,1,4H2,(H,18,19).
What are the key properties of 2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid?
2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid has a molecular weight of 283.64 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 79348912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).