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

C14H11N3O10 — CID 168540505

IUPAC4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid
SMILESCC1(C)OC(=O)C(=CNc2c([N+](=O)[O-])cc(C(=O)O)cc2[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C14H11N3O10/c1-14(2)26-12(20)7(13(21)27-14)5-15-10-8(16(22)23)3-6(11(18)19)4-9(10)17(24)25/h3-5,15H,1-2H3,(H,18,19)
InChIKeyVYMAOZABQNTZIR-UHFFFAOYSA-N
MW381.25 g/mol
LogP1.33
Rot. Bonds5

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

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid (PubChem CID 168540505) has the molecular formula C14H11N3O10 and a molecular weight of 381.25 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid
PubChem CID168540505
Molecular FormulaC14H11N3O10
Molecular Weight381.25 g/mol
Exact Mass381.04
IUPAC Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid
SMILESCC1(C)OC(=O)C(=CNc2c([N+](=O)[O-])cc(C(=O)O)cc2[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C14H11N3O10/c1-14(2)26-12(20)7(13(21)27-14)5-15-10-8(16(22)23)3-6(11(18)19)4-9(10)17(24)25/h3-5,15H,1-2H3,(H,18,19)
InChIKeyVYMAOZABQNTZIR-UHFFFAOYSA-N
XLogP1.33
TPSA188.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid?
The IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid (CID 168540505) is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid.
What is the SMILES notation for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid?
The canonical SMILES for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid is CC1(C)OC(=O)C(=CNc2c([N+](=O)[O-])cc(C(=O)O)cc2[N+](=O)[O-])C(=O)O1.
What is the InChIKey of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid?
The InChIKey is VYMAOZABQNTZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O10/c1-14(2)26-12(20)7(13(21)27-14)5-15-10-8(16(22)23)3-6(11(18)19)4-9(10)17(24)25/h3-5,15H,1-2H3,(H,18,19).
What are the key properties of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid?
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid has a molecular weight of 381.25 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid is sourced from PubChem (CID 168540505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).