3,5-dibromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoic acid

C14H10Br2FNO6 — CID 168536879

IUPAC3,5-dibromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoic acid
SMILESCC1(C)OC(=O)C(=CNc2c(Br)cc(Br)c(F)c2C(=O)O)C(=O)O1
InChIInChI=1S/C14H10Br2FNO6/c1-14(2)23-12(21)5(13(22)24-14)4-18-10-7(16)3-6(15)9(17)8(10)11(19)20/h3-4,18H,1-2H3,(H,19,20)
InChIKeyCPRDRNKBASBQAE-UHFFFAOYSA-N
MW467.04 g/mol
LogP3.18
Rot. Bonds3

About 3,5-dibromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoic acid

3,5-dibromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoic acid (PubChem CID 168536879) has the molecular formula C14H10Br2FNO6 and a molecular weight of 467.04 g/mol. Its IUPAC name is 3,5-dibromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoic acid
PubChem CID168536879
Molecular FormulaC14H10Br2FNO6
Molecular Weight467.04 g/mol
Exact Mass464.89
IUPAC Name3,5-dibromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoic acid
SMILESCC1(C)OC(=O)C(=CNc2c(Br)cc(Br)c(F)c2C(=O)O)C(=O)O1
InChIInChI=1S/C14H10Br2FNO6/c1-14(2)23-12(21)5(13(22)24-14)4-18-10-7(16)3-6(15)9(17)8(10)11(19)20/h3-4,18H,1-2H3,(H,19,20)
InChIKeyCPRDRNKBASBQAE-UHFFFAOYSA-N
XLogP3.18
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.04
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3,5-dibromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoic 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 3,5-dibromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoic acid?
The IUPAC name of 3,5-dibromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoic acid (CID 168536879) is 3,5-dibromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoic acid?
The canonical SMILES for 3,5-dibromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoic acid is CC1(C)OC(=O)C(=CNc2c(Br)cc(Br)c(F)c2C(=O)O)C(=O)O1.
What is the InChIKey of 3,5-dibromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoic acid?
The InChIKey is CPRDRNKBASBQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2FNO6/c1-14(2)23-12(21)5(13(22)24-14)4-18-10-7(16)3-6(15)9(17)8(10)11(19)20/h3-4,18H,1-2H3,(H,19,20).
What are the key properties of 3,5-dibromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoic acid?
3,5-dibromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoic acid has a molecular weight of 467.04 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoic acid is sourced from PubChem (CID 168536879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).