dimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate

C24H21BrN2O7 — CID 168647674

IUPACdimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Cc3ccc(OC)cc3)cc2[N+](=O)[O-])C=CC=C1
InChIInChI=1S/C24H21BrN2O7/c1-32-17-9-7-15(8-10-17)12-16-13-19(25)22(20(14-16)27(30)31)26-11-5-4-6-18(23(28)33-2)21(26)24(29)34-3/h4-11,13-14H,12H2,1-3H3
InChIKeyRNQCAJJJGIIRIT-UHFFFAOYSA-N
MW529.34 g/mol
LogP4.45
Rot. Bonds7

About dimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate (PubChem CID 168647674) has the molecular formula C24H21BrN2O7 and a molecular weight of 529.34 g/mol. Its IUPAC name is dimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate
PubChem CID168647674
Molecular FormulaC24H21BrN2O7
Molecular Weight529.34 g/mol
Exact Mass528.05
IUPAC Namedimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Cc3ccc(OC)cc3)cc2[N+](=O)[O-])C=CC=C1
InChIInChI=1S/C24H21BrN2O7/c1-32-17-9-7-15(8-10-17)12-16-13-19(25)22(20(14-16)27(30)31)26-11-5-4-6-18(23(28)33-2)21(26)24(29)34-3/h4-11,13-14H,12H2,1-3H3
InChIKeyRNQCAJJJGIIRIT-UHFFFAOYSA-N
XLogP4.45
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.34
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168650299
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione
CID 168517320
dimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate
CID 168650721
dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601169
dimethyl 1-(2-methyl-3-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601213
dimethyl 1-(2,3-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168650719
N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide
CID 168653971
dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215
dimethyl 1-(2,6-dibromo-3-chloro-4-fluorophenyl)azepine-2,3-dicarboxylate
CID 168650306
2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan
CID 168525951
dimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168649408

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate (CID 168647674) is dimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Cc3ccc(OC)cc3)cc2[N+](=O)[O-])C=CC=C1.
What is the InChIKey of dimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate?
The InChIKey is RNQCAJJJGIIRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O7/c1-32-17-9-7-15(8-10-17)12-16-13-19(25)22(20(14-16)27(30)31)26-11-5-4-6-18(23(28)33-2)21(26)24(29)34-3/h4-11,13-14H,12H2,1-3H3.
What are the key properties of dimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate has a molecular weight of 529.34 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).