5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C14H13IN2O6 — CID 168538191

IUPAC5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc([N+](=O)[O-])cc(I)c1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H13IN2O6/c1-7-4-8(17(20)21)5-10(15)11(7)16-6-9-12(18)22-14(2,3)23-13(9)19/h4-6,16H,1-3H3
InChIKeyONNVEDREYTZEND-UHFFFAOYSA-N
MW432.17 g/mol
LogP2.64
Rot. Bonds3

About 5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168538191) has the molecular formula C14H13IN2O6 and a molecular weight of 432.17 g/mol. Its IUPAC name is 5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168538191
Molecular FormulaC14H13IN2O6
Molecular Weight432.17 g/mol
Exact Mass431.98
IUPAC Name5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc([N+](=O)[O-])cc(I)c1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H13IN2O6/c1-7-4-8(17(20)21)5-10(15)11(7)16-6-9-12(18)22-14(2,3)23-13(9)19/h4-6,16H,1-3H3
InChIKeyONNVEDREYTZEND-UHFFFAOYSA-N
XLogP2.64
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.17
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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'}

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Related Compounds

2,2-dimethyl-5-[(2-methyl-6-nitroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168511590
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid
CID 168540505
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid
CID 168540853
methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate
CID 168540750
3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid
CID 168537836
5-[(2,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511574
2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 5015792
2,2-dimethyl-5-[(2-methyl-4-nitro-5-piperazin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539386
5-[(3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17138409
ethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate
CID 168538228
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-nitrobenzamide
CID 168539902
methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate
CID 168540855

Frequently Asked Questions

What is the IUPAC name of 5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168538191) is 5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1cc([N+](=O)[O-])cc(I)c1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ONNVEDREYTZEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O6/c1-7-4-8(17(20)21)5-10(15)11(7)16-6-9-12(18)22-14(2,3)23-13(9)19/h4-6,16H,1-3H3.
What are the key properties of 5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 432.17 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).