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

C14H13N3O7 — CID 168539902

IUPAC3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-nitrobenzamide
SMILESCC1(C)OC(=O)C(=CNc2cc(C(N)=O)ccc2[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C14H13N3O7/c1-14(2)23-12(19)8(13(20)24-14)6-16-9-5-7(11(15)18)3-4-10(9)17(21)22/h3-6,16H,1-2H3,(H2,15,18)
InChIKeyCRSLWRCCROBANS-UHFFFAOYSA-N
MW335.27 g/mol
LogP0.83
Rot. Bonds4

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

3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-nitrobenzamide (PubChem CID 168539902) has the molecular formula C14H13N3O7 and a molecular weight of 335.27 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-nitrobenzamide
PubChem CID168539902
Molecular FormulaC14H13N3O7
Molecular Weight335.27 g/mol
Exact Mass335.08
IUPAC Name3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-nitrobenzamide
SMILESCC1(C)OC(=O)C(=CNc2cc(C(N)=O)ccc2[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C14H13N3O7/c1-14(2)23-12(19)8(13(20)24-14)6-16-9-5-7(11(15)18)3-4-10(9)17(21)22/h3-6,16H,1-2H3,(H2,15,18)
InChIKeyCRSLWRCCROBANS-UHFFFAOYSA-N
XLogP0.83
TPSA150.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylbenzamide
CID 168540819
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid
CID 168540505
methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate
CID 168540750
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylbenzamide
CID 168537335
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide
CID 106345938
4-nitro-3-(pentan-3-ylamino)benzamide
CID 82995194
3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 2907617
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide
CID 107389651
4-nitro-3-(prop-2-enylamino)benzamide
CID 82995657
3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
CID 82995957
3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82994831
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid
CID 168540910

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-nitrobenzamide?
The IUPAC name of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-nitrobenzamide (CID 168539902) is 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-nitrobenzamide.
What is the SMILES notation for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-nitrobenzamide?
The canonical SMILES for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-nitrobenzamide is CC1(C)OC(=O)C(=CNc2cc(C(N)=O)ccc2[N+](=O)[O-])C(=O)O1.
What is the InChIKey of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-nitrobenzamide?
The InChIKey is CRSLWRCCROBANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O7/c1-14(2)23-12(19)8(13(20)24-14)6-16-9-5-7(11(15)18)3-4-10(9)17(21)22/h3-6,16H,1-2H3,(H2,15,18).
What are the key properties of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-nitrobenzamide?
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-nitrobenzamide has a molecular weight of 335.27 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4-nitrobenzamide is sourced from PubChem (CID 168539902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).