5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C15H16BrNO5 — CID 168541026

IUPAC5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1cc(NC=C2C(=O)OC(C)(C)OC2=O)ccc1Br
InChIInChI=1S/C15H16BrNO5/c1-4-20-12-7-9(5-6-11(12)16)17-8-10-13(18)21-15(2,3)22-14(10)19/h5-8,17H,4H2,1-3H3
InChIKeyVCHSGGXCAJAKFE-UHFFFAOYSA-N
MW370.20 g/mol
LogP2.98
Rot. Bonds4

About 5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168541026) has the molecular formula C15H16BrNO5 and a molecular weight of 370.20 g/mol. Its IUPAC name is 5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168541026
Molecular FormulaC15H16BrNO5
Molecular Weight370.20 g/mol
Exact Mass369.02
IUPAC Name5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1cc(NC=C2C(=O)OC(C)(C)OC2=O)ccc1Br
InChIInChI=1S/C15H16BrNO5/c1-4-20-12-7-9(5-6-11(12)16)17-8-10-13(18)21-15(2,3)22-14(10)19/h5-8,17H,4H2,1-3H3
InChIKeyVCHSGGXCAJAKFE-UHFFFAOYSA-N
XLogP2.98
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

5-[[4-(difluoromethoxy)-3-ethoxyanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539027
N-(4-bromo-3-ethoxyphenyl)formamide
CID 143337973
ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate
CID 58880262
5-[(3-bromoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17252219
methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate
CID 168538101
ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
CID 168537145
4-bromo-3-ethoxy-N-methylaniline
CID 175242826
5-[[3-fluoro-4-(2-methylpropoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539310
5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 178121405
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]acetamide
CID 168537431
5-[(3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17138409
5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537516

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168541026) is 5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCOc1cc(NC=C2C(=O)OC(C)(C)OC2=O)ccc1Br.
What is the InChIKey of 5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VCHSGGXCAJAKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO5/c1-4-20-12-7-9(5-6-11(12)16)17-8-10-13(18)21-15(2,3)22-14(10)19/h5-8,17H,4H2,1-3H3.
What are the key properties of 5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 370.20 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168541026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).