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

C15H14BrNO6 — CID 168537836

IUPAC3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(Br)c1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H14BrNO6/c1-7-4-8(12(18)19)5-10(16)11(7)17-6-9-13(20)22-15(2,3)23-14(9)21/h4-6,17H,1-3H3,(H,18,19)
InChIKeyFCLOBHWUUJMEBF-UHFFFAOYSA-N
MW384.18 g/mol
LogP2.59
Rot. Bonds3

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

3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid (PubChem CID 168537836) has the molecular formula C15H14BrNO6 and a molecular weight of 384.18 g/mol. Its IUPAC name is 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid
PubChem CID168537836
Molecular FormulaC15H14BrNO6
Molecular Weight384.18 g/mol
Exact Mass383.00
IUPAC Name3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(Br)c1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H14BrNO6/c1-7-4-8(12(18)19)5-10(16)11(7)17-6-9-13(20)22-15(2,3)23-14(9)21/h4-6,17H,1-3H3,(H,18,19)
InChIKeyFCLOBHWUUJMEBF-UHFFFAOYSA-N
XLogP2.59
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 52.59
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate
CID 168538228
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid
CID 168540853
3-bromo-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 168536720
3,5-dibromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoic acid
CID 168536879
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid
CID 168540505
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 3236330
5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168536761
5-[(3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17138409
5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540037
methyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylbenzoate
CID 168540546
5-[(2-bromo-4-fluoro-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540769
5-[(4-bromo-5-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168536631

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid?
The IUPAC name of 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid (CID 168537836) is 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid.
What is the SMILES notation for 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid?
The canonical SMILES for 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(Br)c1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid?
The InChIKey is FCLOBHWUUJMEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO6/c1-7-4-8(12(18)19)5-10(16)11(7)17-6-9-13(20)22-15(2,3)23-14(9)21/h4-6,17H,1-3H3,(H,18,19).
What are the key properties of 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid?
3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid has a molecular weight of 384.18 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid is sourced from PubChem (CID 168537836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).