3-bromo-4-(4-methoxyanilino)pyrrole-2,5-dione

C11H9BrN2O3 — CID 146673844

IUPAC3-bromo-4-(4-methoxyanilino)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(Br)C(=O)NC2=O)cc1
InChIInChI=1S/C11H9BrN2O3/c1-17-7-4-2-6(3-5-7)13-9-8(12)10(15)14-11(9)16/h2-5H,1H3,(H2,13,14,15,16)
InChIKeyVXAUZJQHVTXVMB-UHFFFAOYSA-N
MW297.11 g/mol
LogP1.37
Rot. Bonds3

About 3-bromo-4-(4-methoxyanilino)pyrrole-2,5-dione

3-bromo-4-(4-methoxyanilino)pyrrole-2,5-dione (PubChem CID 146673844) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is 3-bromo-4-(4-methoxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-bromo-4-(4-methoxyanilino)pyrrole-2,5-dione
PubChem CID146673844
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name3-bromo-4-(4-methoxyanilino)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(Br)C(=O)NC2=O)cc1
InChIInChI=1S/C11H9BrN2O3/c1-17-7-4-2-6(3-5-7)13-9-8(12)10(15)14-11(9)16/h2-5H,1H3,(H2,13,14,15,16)
InChIKeyVXAUZJQHVTXVMB-UHFFFAOYSA-N
XLogP1.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one
CID 101076914
2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione
CID 12620326
5-(4-methoxyanilino)-1H-pyridin-2-one
CID 175774700
4-[[4-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-N-phenylbenzamide
CID 132564460
3-(3-chloroanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 6539464
3-(4-anilinophenyl)-4-bromopyrrole-2,5-dione
CID 57176195
3-(4-methoxyanilino)-1H-pyridazin-6-one
CID 54765726
3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 53255179
2-amino-5-(4-methoxyanilino)-1H-pyrimidin-6-one
CID 91621943
2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
N-(4-methoxyphenyl)-4-[1,2,2-tris[4-(4-methoxyanilino)phenyl]ethenyl]aniline
CID 101376712
N-(1,3-dioxoisoindol-5-yl)-4-methoxybenzenesulfonamide
CID 1244571

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-methoxyanilino)pyrrole-2,5-dione?
The IUPAC name of 3-bromo-4-(4-methoxyanilino)pyrrole-2,5-dione (CID 146673844) is 3-bromo-4-(4-methoxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-bromo-4-(4-methoxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-bromo-4-(4-methoxyanilino)pyrrole-2,5-dione is COc1ccc(NC2=C(Br)C(=O)NC2=O)cc1.
What is the InChIKey of 3-bromo-4-(4-methoxyanilino)pyrrole-2,5-dione?
The InChIKey is VXAUZJQHVTXVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c1-17-7-4-2-6(3-5-7)13-9-8(12)10(15)14-11(9)16/h2-5H,1H3,(H2,13,14,15,16).
What are the key properties of 3-bromo-4-(4-methoxyanilino)pyrrole-2,5-dione?
3-bromo-4-(4-methoxyanilino)pyrrole-2,5-dione has a molecular weight of 297.11 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methoxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 146673844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).