3-bromoaniline;2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione

C13H14BrNO4 — CID 155735210

IUPAC3-bromoaniline;2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione
SMILESC=C1C(=O)OC(C)(C)OC1=O.Nc1cccc(Br)c1
InChIInChI=1S/C7H8O4.C6H6BrN/c1-4-5(8)10-7(2,3)11-6(4)9;7-5-2-1-3-6(8)4-5/h1H2,2-3H3;1-4H,8H2
InChIKeyKZLXDQWGFDLPAS-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.41
Rot. Bonds

About 3-bromoaniline;2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione

3-bromoaniline;2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione (PubChem CID 155735210) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 3-bromoaniline;2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name3-bromoaniline;2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione
PubChem CID155735210
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name3-bromoaniline;2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione
SMILESC=C1C(=O)OC(C)(C)OC1=O.Nc1cccc(Br)c1
InChIInChI=1S/C7H8O4.C6H6BrN/c1-4-5(8)10-7(2,3)11-6(4)9;7-5-2-1-3-6(8)4-5/h1H2,2-3H3;1-4H,8H2
InChIKeyKZLXDQWGFDLPAS-UHFFFAOYSA-N
XLogP2.41
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

bis(3-bromoaniline);sulfate
CID 20836379
5-[(3-bromoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17252219
5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 3947567
3-bromoaniline;butanoic acid
CID 162142534
N-(3-aminophenyl)-3-bromo-N-methylbenzamide
CID 61296754
3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride
CID 159407379
1-(3-bromophenyl)-4,4-dimethyl-5-methylidenepyrazolidin-3-one
CID 150948164
N-(3-aminophenyl)-3-bromo-N-methylbenzenesulfonamide
CID 61297692
1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 54590075
benzene-1,3-diamine
CID 7935
5-[[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 4616431
(6R)-3-(3-bromophenyl)-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 68724842

Frequently Asked Questions

What is the IUPAC name of 3-bromoaniline;2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione?
The IUPAC name of 3-bromoaniline;2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione (CID 155735210) is 3-bromoaniline;2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione.
What is the SMILES notation for 3-bromoaniline;2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione?
The canonical SMILES for 3-bromoaniline;2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione is C=C1C(=O)OC(C)(C)OC1=O.Nc1cccc(Br)c1.
What is the InChIKey of 3-bromoaniline;2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione?
The InChIKey is KZLXDQWGFDLPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4.C6H6BrN/c1-4-5(8)10-7(2,3)11-6(4)9;7-5-2-1-3-6(8)4-5/h1H2,2-3H3;1-4H,8H2.
What are the key properties of 3-bromoaniline;2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione?
3-bromoaniline;2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione has a molecular weight of 328.16 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoaniline;2,2-dimethyl-5-methylidene-1,3-dioxane-4,6-dione is sourced from PubChem (CID 155735210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).