2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione

C22H15BrN2O5 — CID 168517320

IUPAC2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione
SMILESCOc1ccc(Cc2cc(Br)c(N3C(=O)c4ccccc4C3=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H15BrN2O5/c1-30-15-8-6-13(7-9-15)10-14-11-18(23)20(19(12-14)25(28)29)24-21(26)16-4-2-3-5-17(16)22(24)27/h2-9,11-12H,10H2,1H3
InChIKeyNAZQJKWLIVCGHC-UHFFFAOYSA-N
MW467.28 g/mol
LogP4.76
Rot. Bonds5

About 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione

2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione (PubChem CID 168517320) has the molecular formula C22H15BrN2O5 and a molecular weight of 467.28 g/mol. Its IUPAC name is 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione
PubChem CID168517320
Molecular FormulaC22H15BrN2O5
Molecular Weight467.28 g/mol
Exact Mass466.02
IUPAC Name2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione
SMILESCOc1ccc(Cc2cc(Br)c(N3C(=O)c4ccccc4C3=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H15BrN2O5/c1-30-15-8-6-13(7-9-15)10-14-11-18(23)20(19(12-14)25(28)29)24-21(26)16-4-2-3-5-17(16)22(24)27/h2-9,11-12H,10H2,1H3
InChIKeyNAZQJKWLIVCGHC-UHFFFAOYSA-N
XLogP4.76
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.28
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan
CID 168525951
dimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate
CID 168647674
N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide
CID 168653971
2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
CID 619974
1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol
CID 168637991
2-(2,6-dibromo-4-methyl-3-nitrophenyl)isoindole-1,3-dione
CID 168519735
2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione
CID 168519853
2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione
CID 168516023
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 44537911
4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486340
2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione
CID 168516993

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione (CID 168517320) is 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione is COc1ccc(Cc2cc(Br)c(N3C(=O)c4ccccc4C3=O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione?
The InChIKey is NAZQJKWLIVCGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O5/c1-30-15-8-6-13(7-9-15)10-14-11-18(23)20(19(12-14)25(28)29)24-21(26)16-4-2-3-5-17(16)22(24)27/h2-9,11-12H,10H2,1H3.
What are the key properties of 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione?
2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione has a molecular weight of 467.28 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione is sourced from PubChem (CID 168517320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).