5-[(4-tert-butyl-2-chloro-6-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H19ClN2O6 — CID 168537827

IUPAC5-[(4-tert-butyl-2-chloro-6-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2c(Cl)cc(C(C)(C)C)cc2[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C17H19ClN2O6/c1-16(2,3)9-6-11(18)13(12(7-9)20(23)24)19-8-10-14(21)25-17(4,5)26-15(10)22/h6-8,19H,1-5H3
InChIKeyQCSMORUMSZXBHT-UHFFFAOYSA-N
MW382.80 g/mol
LogP3.68
Rot. Bonds3

About 5-[(4-tert-butyl-2-chloro-6-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(4-tert-butyl-2-chloro-6-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537827) has the molecular formula C17H19ClN2O6 and a molecular weight of 382.80 g/mol. Its IUPAC name is 5-[(4-tert-butyl-2-chloro-6-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-tert-butyl-2-chloro-6-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537827
Molecular FormulaC17H19ClN2O6
Molecular Weight382.80 g/mol
Exact Mass382.09
IUPAC Name5-[(4-tert-butyl-2-chloro-6-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2c(Cl)cc(C(C)(C)C)cc2[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C17H19ClN2O6/c1-16(2,3)9-6-11(18)13(12(7-9)20(23)24)19-8-10-14(21)25-17(4,5)26-15(10)22/h6-8,19H,1-5H3
InChIKeyQCSMORUMSZXBHT-UHFFFAOYSA-N
XLogP3.68
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 53.68
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': '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
2,2-dimethyl-5-[(2-methyl-6-nitroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168511590
methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate
CID 168540750
5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54504748
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid
CID 168540910
2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168607464
5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538191
2-[3,5-dichloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetonitrile
CID 168538053
2,2-dimethyl-5-[[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168538953
5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598487
5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10948148
4-tert-butyl-2-chloro-6-nitrophenol
CID 26749

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butyl-2-chloro-6-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-tert-butyl-2-chloro-6-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537827) is 5-[(4-tert-butyl-2-chloro-6-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-tert-butyl-2-chloro-6-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-tert-butyl-2-chloro-6-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2c(Cl)cc(C(C)(C)C)cc2[N+](=O)[O-])C(=O)O1.
What is the InChIKey of 5-[(4-tert-butyl-2-chloro-6-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is QCSMORUMSZXBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O6/c1-16(2,3)9-6-11(18)13(12(7-9)20(23)24)19-8-10-14(21)25-17(4,5)26-15(10)22/h6-8,19H,1-5H3.
What are the key properties of 5-[(4-tert-butyl-2-chloro-6-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-tert-butyl-2-chloro-6-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 382.80 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butyl-2-chloro-6-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).