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

C14H13NO6 — CID 3236330

IUPAC3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
SMILESCC1(C)OC(=O)C(=CNc2cccc(C(=O)O)c2)C(=O)O1
InChIInChI=1S/C14H13NO6/c1-14(2)20-12(18)10(13(19)21-14)7-15-9-5-3-4-8(6-9)11(16)17/h3-7,15H,1-2H3,(H,16,17)
InChIKeyXHBNGNQWPGQHQH-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.52
Rot. Bonds3

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

3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid (PubChem CID 3236330) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
PubChem CID3236330
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Name3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
SMILESCC1(C)OC(=O)C(=CNc2cccc(C(=O)O)c2)C(=O)O1
InChIInChI=1S/C14H13NO6/c1-14(2)20-12(18)10(13(19)21-14)7-15-9-5-3-4-8(6-9)11(16)17/h3-7,15H,1-2H3,(H,16,17)
InChIKeyXHBNGNQWPGQHQH-UHFFFAOYSA-N
XLogP1.52
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.52
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'}

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Related Compounds

5-[[3-(azepane-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 26159639
N-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
CID 168541127
3-bromo-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 168536720
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid
CID 168511855
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2,4-dimethylphenyl)benzamide
CID 168540359
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid
CID 168540853
3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid
CID 168537836
2,2-dimethyl-5-[(3-pyrrolidin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539051
2,2-dimethyl-5-[[3-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168541144
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid
CID 168541017
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzamide
CID 17231252
2,2-dimethyl-5-[[3-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168536609

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid?
The IUPAC name of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid (CID 3236330) is 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid.
What is the SMILES notation for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid?
The canonical SMILES for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid is CC1(C)OC(=O)C(=CNc2cccc(C(=O)O)c2)C(=O)O1.
What is the InChIKey of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid?
The InChIKey is XHBNGNQWPGQHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6/c1-14(2)20-12(18)10(13(19)21-14)7-15-9-5-3-4-8(6-9)11(16)17/h3-7,15H,1-2H3,(H,16,17).
What are the key properties of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid?
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid has a molecular weight of 291.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid is sourced from PubChem (CID 3236330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).