[acetyloxy-(N-bromo-4-chloroanilino)amino] butanoate

C12H14BrClN2O4 — CID 87621603

IUPAC[acetyloxy-(N-bromo-4-chloroanilino)amino] butanoate
SMILESCCCC(=O)ON(OC(C)=O)N(Br)c1ccc(Cl)cc1
InChIInChI=1S/C12H14BrClN2O4/c1-3-4-12(18)20-16(19-9(2)17)15(13)11-7-5-10(14)6-8-11/h5-8H,3-4H2,1-2H3
InChIKeyXDBTYNXMIQTZNM-UHFFFAOYSA-N
MW365.61 g/mol
LogP3.41
Rot. Bonds6

About [acetyloxy-(N-bromo-4-chloroanilino)amino] butanoate

[acetyloxy-(N-bromo-4-chloroanilino)amino] butanoate (PubChem CID 87621603) has the molecular formula C12H14BrClN2O4 and a molecular weight of 365.61 g/mol. Its IUPAC name is [acetyloxy-(N-bromo-4-chloroanilino)amino] butanoate.

Molecular Properties

Compound Name[acetyloxy-(N-bromo-4-chloroanilino)amino] butanoate
PubChem CID87621603
Molecular FormulaC12H14BrClN2O4
Molecular Weight365.61 g/mol
Exact Mass363.98
IUPAC Name[acetyloxy-(N-bromo-4-chloroanilino)amino] butanoate
SMILESCCCC(=O)ON(OC(C)=O)N(Br)c1ccc(Cl)cc1
InChIInChI=1S/C12H14BrClN2O4/c1-3-4-12(18)20-16(19-9(2)17)15(13)11-7-5-10(14)6-8-11/h5-8H,3-4H2,1-2H3
InChIKeyXDBTYNXMIQTZNM-UHFFFAOYSA-N
XLogP3.41
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.61
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(N-bromo-4-chloroanilino)amino] butanoate?
The IUPAC name of [acetyloxy-(N-bromo-4-chloroanilino)amino] butanoate (CID 87621603) is [acetyloxy-(N-bromo-4-chloroanilino)amino] butanoate.
What is the SMILES notation for [acetyloxy-(N-bromo-4-chloroanilino)amino] butanoate?
The canonical SMILES for [acetyloxy-(N-bromo-4-chloroanilino)amino] butanoate is CCCC(=O)ON(OC(C)=O)N(Br)c1ccc(Cl)cc1.
What is the InChIKey of [acetyloxy-(N-bromo-4-chloroanilino)amino] butanoate?
The InChIKey is XDBTYNXMIQTZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O4/c1-3-4-12(18)20-16(19-9(2)17)15(13)11-7-5-10(14)6-8-11/h5-8H,3-4H2,1-2H3.
What are the key properties of [acetyloxy-(N-bromo-4-chloroanilino)amino] butanoate?
[acetyloxy-(N-bromo-4-chloroanilino)amino] butanoate has a molecular weight of 365.61 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(N-bromo-4-chloroanilino)amino] butanoate is sourced from PubChem (CID 87621603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).