1-(2-bromophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

C21H16BrN3O2 — CID 11350703

IUPAC1-(2-bromophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1ccccc1Br
InChIInChI=1S/C21H16BrN3O2/c22-18-6-1-2-7-19(18)25-21(27)24-14-10-8-13(9-11-14)15-4-3-5-16-17(15)12-23-20(16)26/h1-11H,12H2,(H,23,26)(H2,24,25,27)
InChIKeyVZWRCOOETGQOOF-UHFFFAOYSA-N
MW422.28 g/mol
LogP5.00
Rot. Bonds3

About 1-(2-bromophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

1-(2-bromophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (PubChem CID 11350703) has the molecular formula C21H16BrN3O2 and a molecular weight of 422.28 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
PubChem CID11350703
Molecular FormulaC21H16BrN3O2
Molecular Weight422.28 g/mol
Exact Mass421.04
IUPAC Name1-(2-bromophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1ccccc1Br
InChIInChI=1S/C21H16BrN3O2/c22-18-6-1-2-7-19(18)25-21(27)24-14-10-8-13(9-11-14)15-4-3-5-16-17(15)12-23-20(16)26/h1-11H,12H2,(H,23,26)(H2,24,25,27)
InChIKeyVZWRCOOETGQOOF-UHFFFAOYSA-N
XLogP5.00
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.28
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-phenylurea
CID 5329877
1-(4-chlorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 11372347
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 5329880
1-(3-methylphenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 11360304
1-[2-ethyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
CID 5329907
1-(2-bromophenyl)-3-(4-fluorophenyl)urea
CID 835097
1-(2-bromophenyl)-3-(4-methoxyphenyl)urea
CID 17267979
1-[7-(4-methoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-3-phenylurea
CID 122639252
1-(3-methylphenyl)-3-[4-(6-nitro-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 11406975
1-(2-bromophenyl)-3-[4-(2-sulfamoylquinolin-8-yl)phenyl]urea
CID 174407941
4-(4-chlorophenyl)-2,3-dihydroisoindol-1-one
CID 172769018
1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 69295281

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (CID 11350703) is 1-(2-bromophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is O=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The InChIKey is VZWRCOOETGQOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2/c22-18-6-1-2-7-19(18)25-21(27)24-14-10-8-13(9-11-14)15-4-3-5-16-17(15)12-23-20(16)26/h1-11H,12H2,(H,23,26)(H2,24,25,27).
What are the key properties of 1-(2-bromophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
1-(2-bromophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea has a molecular weight of 422.28 g/mol, XLogP of 5.00, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is sourced from PubChem (CID 11350703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).