1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea

C16H12BrN3O3 — CID 19259003

IUPAC1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea
SMILESO=C(NCN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O3/c17-10-5-7-11(8-6-10)19-16(23)18-9-20-14(21)12-3-1-2-4-13(12)15(20)22/h1-8H,9H2,(H2,18,19,23)
InChIKeyPJRBMMXBMRZKQB-UHFFFAOYSA-N
MW374.19 g/mol
LogP2.82
Rot. Bonds3

About 1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea

1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea (PubChem CID 19259003) has the molecular formula C16H12BrN3O3 and a molecular weight of 374.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea
PubChem CID19259003
Molecular FormulaC16H12BrN3O3
Molecular Weight374.19 g/mol
Exact Mass373.01
IUPAC Name1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea
SMILESO=C(NCN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O3/c17-10-5-7-11(8-6-10)19-16(23)18-9-20-14(21)12-3-1-2-4-13(12)15(20)22/h1-8H,9H2,(H2,18,19,23)
InChIKeyPJRBMMXBMRZKQB-UHFFFAOYSA-N
XLogP2.82
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-[[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 129450179
4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide
CID 154148523
O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate
CID 5278734
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 19259064
1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872403
methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
CID 108874981
2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione
CID 15944902
1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108875097
1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889613
1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 19259014
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 719174
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(9-oxofluoren-2-yl)urea
CID 19259078

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea (CID 19259003) is 1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea is O=C(NCN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea?
The InChIKey is PJRBMMXBMRZKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3/c17-10-5-7-11(8-6-10)19-16(23)18-9-20-14(21)12-3-1-2-4-13(12)15(20)22/h1-8H,9H2,(H2,18,19,23).
What are the key properties of 1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea?
1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea has a molecular weight of 374.19 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea is sourced from PubChem (CID 19259003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).