4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione

C12H11Br2NO4 — CID 175371153

IUPAC4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione
SMILESCc1cc(C(=O)O)ccc1Br.O=C1CCC(=O)N1Br
InChIInChI=1S/C8H7BrO2.C4H4BrNO2/c1-5-4-6(8(10)11)2-3-7(5)9;5-6-3(7)1-2-4(6)8/h2-4H,1H3,(H,10,11);1-2H2
InChIKeyZFAVXZBKUBFNRC-UHFFFAOYSA-N
MW393.03 g/mol
LogP2.90
Rot. Bonds1

About 4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione

4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione (PubChem CID 175371153) has the molecular formula C12H11Br2NO4 and a molecular weight of 393.03 g/mol. Its IUPAC name is 4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione.

Molecular Properties

Compound Name4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione
PubChem CID175371153
Molecular FormulaC12H11Br2NO4
Molecular Weight393.03 g/mol
Exact Mass390.91
IUPAC Name4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione
SMILESCc1cc(C(=O)O)ccc1Br.O=C1CCC(=O)N1Br
InChIInChI=1S/C8H7BrO2.C4H4BrNO2/c1-5-4-6(8(10)11)2-3-7(5)9;5-6-3(7)1-2-4(6)8/h2-4H,1H3,(H,10,11);1-2H2
InChIKeyZFAVXZBKUBFNRC-UHFFFAOYSA-N
XLogP2.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.03
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
4-bromo-3-methyl-N-(4-oxocyclohexyl)benzamide
CID 113396728
(4-bromo-3-methylphenyl)-morpholin-4-ylmethanone
CID 18960596
1-(4-bromo-3-methylbenzoyl)-4-tert-butylpyrrolidin-2-one
CID 104511996
4-bromo-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 54252935
4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid
CID 66472608
2-(4-bromo-3-methylbenzoyl)benzoic acid
CID 123816011
1-bromopyrrolidine-2,5-dione;propan-2-one
CID 23350280
4-bromo-3-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 18367611
(4-bromo-3-methylphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106314340
1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 113396644
(4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 112705964

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione?
The IUPAC name of 4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione (CID 175371153) is 4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione.
What is the SMILES notation for 4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione?
The canonical SMILES for 4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione is Cc1cc(C(=O)O)ccc1Br.O=C1CCC(=O)N1Br.
What is the InChIKey of 4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione?
The InChIKey is ZFAVXZBKUBFNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2.C4H4BrNO2/c1-5-4-6(8(10)11)2-3-7(5)9;5-6-3(7)1-2-4(6)8/h2-4H,1H3,(H,10,11);1-2H2.
What are the key properties of 4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione?
4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione has a molecular weight of 393.03 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione is sourced from PubChem (CID 175371153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).