(4-bromo-2-chloro-6-methylphenyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C16H16BrClN2O4 — CID 7920820

IUPAC(4-bromo-2-chloro-6-methylphenyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCc1cc(Br)cc(Cl)c1OC(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C16H16BrClN2O4/c1-9-6-10(17)7-11(18)13(9)24-12(21)8-20-14(22)16(19-15(20)23)4-2-3-5-16/h6-7H,2-5,8H2,1H3,(H,19,23)
InChIKeyIYBMGEYBPNDYAV-UHFFFAOYSA-N
MW415.67 g/mol
LogP3.18
Rot. Bonds3

About (4-bromo-2-chloro-6-methylphenyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

(4-bromo-2-chloro-6-methylphenyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 7920820) has the molecular formula C16H16BrClN2O4 and a molecular weight of 415.67 g/mol. Its IUPAC name is (4-bromo-2-chloro-6-methylphenyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name(4-bromo-2-chloro-6-methylphenyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID7920820
Molecular FormulaC16H16BrClN2O4
Molecular Weight415.67 g/mol
Exact Mass414.00
IUPAC Name(4-bromo-2-chloro-6-methylphenyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCc1cc(Br)cc(Cl)c1OC(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C16H16BrClN2O4/c1-9-6-10(17)7-11(18)13(9)24-12(21)8-20-14(22)16(19-15(20)23)4-2-3-5-16/h6-7H,2-5,8H2,1H3,(H,19,23)
InChIKeyIYBMGEYBPNDYAV-UHFFFAOYSA-N
XLogP3.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.67
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chloro-6-methylphenyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of (4-bromo-2-chloro-6-methylphenyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 7920820) is (4-bromo-2-chloro-6-methylphenyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for (4-bromo-2-chloro-6-methylphenyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for (4-bromo-2-chloro-6-methylphenyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is Cc1cc(Br)cc(Cl)c1OC(=O)CN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of (4-bromo-2-chloro-6-methylphenyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is IYBMGEYBPNDYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2O4/c1-9-6-10(17)7-11(18)13(9)24-12(21)8-20-14(22)16(19-15(20)23)4-2-3-5-16/h6-7H,2-5,8H2,1H3,(H,19,23).
What are the key properties of (4-bromo-2-chloro-6-methylphenyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
(4-bromo-2-chloro-6-methylphenyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 415.67 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chloro-6-methylphenyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 7920820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).