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

C14H10N2O11 — CID 59761965

IUPAC2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]-4,5-dinitrobenzoic acid
SMILESCC1(C)OC(=O)C(=C(O)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2C(=O)O)C(=O)O1
InChIInChI=1S/C14H10N2O11/c1-14(2)26-12(20)9(13(21)27-14)10(17)5-3-7(15(22)23)8(16(24)25)4-6(5)11(18)19/h3-4,17H,1-2H3,(H,18,19)
InChIKeyOSYSISWYAFAKLW-UHFFFAOYSA-N
MW382.24 g/mol
LogP1.31
Rot. Bonds4

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

2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]-4,5-dinitrobenzoic acid (PubChem CID 59761965) has the molecular formula C14H10N2O11 and a molecular weight of 382.24 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]-4,5-dinitrobenzoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]-4,5-dinitrobenzoic acid
PubChem CID59761965
Molecular FormulaC14H10N2O11
Molecular Weight382.24 g/mol
Exact Mass382.03
IUPAC Name2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]-4,5-dinitrobenzoic acid
SMILESCC1(C)OC(=O)C(=C(O)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2C(=O)O)C(=O)O1
InChIInChI=1S/C14H10N2O11/c1-14(2)26-12(20)9(13(21)27-14)10(17)5-3-7(15(22)23)8(16(24)25)4-6(5)11(18)19/h3-4,17H,1-2H3,(H,18,19)
InChIKeyOSYSISWYAFAKLW-UHFFFAOYSA-N
XLogP1.31
TPSA196.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid
CID 168540505
4-(ethylamino)-5-nitrophthalic acid
CID 4244645
4-morpholin-4-yl-5-nitrophthalic acid
CID 4615082
5-[(2,3-dichloro-6-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599588
5-nitrobenzene-1,2,3,4-tetracarboxylic acid
CID 21485314
4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid
CID 88777503
benzene;2-nitrobenzoic acid
CID 19891435
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
3,4-difluoro-2-methyl-5-nitrobenzoic acid
CID 143382870
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-nitrobenzamide
CID 168539902
2-bromo-3,5-dinitrobenzoic acid;ethane
CID 143639800
3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid
CID 139932551

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]-4,5-dinitrobenzoic acid?
The IUPAC name of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]-4,5-dinitrobenzoic acid (CID 59761965) is 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]-4,5-dinitrobenzoic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]-4,5-dinitrobenzoic acid?
The canonical SMILES for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]-4,5-dinitrobenzoic acid is CC1(C)OC(=O)C(=C(O)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2C(=O)O)C(=O)O1.
What is the InChIKey of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]-4,5-dinitrobenzoic acid?
The InChIKey is OSYSISWYAFAKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O11/c1-14(2)26-12(20)9(13(21)27-14)10(17)5-3-7(15(22)23)8(16(24)25)4-6(5)11(18)19/h3-4,17H,1-2H3,(H,18,19).
What are the key properties of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]-4,5-dinitrobenzoic acid?
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]-4,5-dinitrobenzoic acid has a molecular weight of 382.24 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]-4,5-dinitrobenzoic acid is sourced from PubChem (CID 59761965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).