1-(3,5-dibromophenyl)-3-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)urea

C17H11Br2N3O4 — CID 54076718

IUPAC1-(3,5-dibromophenyl)-3-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)urea
SMILESO=C(Nc1cc(Br)cc(Br)c1)Nc1c(O)c2ccccc2[nH]c(=O)c1=O
InChIInChI=1S/C17H11Br2N3O4/c18-8-5-9(19)7-10(6-8)20-17(26)22-13-14(23)11-3-1-2-4-12(11)21-16(25)15(13)24/h1-7H,(H4,20,21,22,23,24,25,26)
InChIKeyMKFLUGUVLWFRLZ-UHFFFAOYSA-N
MW481.10 g/mol
LogP3.76
Rot. Bonds2

About 1-(3,5-dibromophenyl)-3-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)urea

1-(3,5-dibromophenyl)-3-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)urea (PubChem CID 54076718) has the molecular formula C17H11Br2N3O4 and a molecular weight of 481.10 g/mol. Its IUPAC name is 1-(3,5-dibromophenyl)-3-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)urea.

Molecular Properties

Compound Name1-(3,5-dibromophenyl)-3-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)urea
PubChem CID54076718
Molecular FormulaC17H11Br2N3O4
Molecular Weight481.10 g/mol
Exact Mass478.91
IUPAC Name1-(3,5-dibromophenyl)-3-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)urea
SMILESO=C(Nc1cc(Br)cc(Br)c1)Nc1c(O)c2ccccc2[nH]c(=O)c1=O
InChIInChI=1S/C17H11Br2N3O4/c18-8-5-9(19)7-10(6-8)20-17(26)22-13-14(23)11-3-1-2-4-12(11)21-16(25)15(13)24/h1-7H,(H4,20,21,22,23,24,25,26)
InChIKeyMKFLUGUVLWFRLZ-UHFFFAOYSA-N
XLogP3.76
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.10
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromophenyl)-3-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)urea?
The IUPAC name of 1-(3,5-dibromophenyl)-3-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)urea (CID 54076718) is 1-(3,5-dibromophenyl)-3-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)urea.
What is the SMILES notation for 1-(3,5-dibromophenyl)-3-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)urea?
The canonical SMILES for 1-(3,5-dibromophenyl)-3-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)urea is O=C(Nc1cc(Br)cc(Br)c1)Nc1c(O)c2ccccc2[nH]c(=O)c1=O.
What is the InChIKey of 1-(3,5-dibromophenyl)-3-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)urea?
The InChIKey is MKFLUGUVLWFRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2N3O4/c18-8-5-9(19)7-10(6-8)20-17(26)22-13-14(23)11-3-1-2-4-12(11)21-16(25)15(13)24/h1-7H,(H4,20,21,22,23,24,25,26).
What are the key properties of 1-(3,5-dibromophenyl)-3-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)urea?
1-(3,5-dibromophenyl)-3-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)urea has a molecular weight of 481.10 g/mol, XLogP of 3.76, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromophenyl)-3-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)urea is sourced from PubChem (CID 54076718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).