dimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate

C17H15BrN2O6 — CID 168650721

IUPACdimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc([N+](=O)[O-])c2CBr)C=CC=C1
InChIInChI=1S/C17H15BrN2O6/c1-25-16(21)11-6-3-4-9-19(15(11)17(22)26-2)13-7-5-8-14(20(23)24)12(13)10-18/h3-9H,10H2,1-2H3
InChIKeyNSVHRLBDYHKPCI-UHFFFAOYSA-N
MW423.22 g/mol
LogP2.98
Rot. Bonds5

About dimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate (PubChem CID 168650721) has the molecular formula C17H15BrN2O6 and a molecular weight of 423.22 g/mol. Its IUPAC name is dimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate
PubChem CID168650721
Molecular FormulaC17H15BrN2O6
Molecular Weight423.22 g/mol
Exact Mass422.01
IUPAC Namedimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc([N+](=O)[O-])c2CBr)C=CC=C1
InChIInChI=1S/C17H15BrN2O6/c1-25-16(21)11-6-3-4-9-19(15(11)17(22)26-2)13-7-5-8-14(20(23)24)12(13)10-18/h3-9H,10H2,1-2H3
InChIKeyNSVHRLBDYHKPCI-UHFFFAOYSA-N
XLogP2.98
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.22
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-methyl-3-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601213
dimethyl 1-(2,3-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168650719
dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168646435
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate
CID 168649496
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168650419
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168648096

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate (CID 168650721) is dimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc([N+](=O)[O-])c2CBr)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate?
The InChIKey is NSVHRLBDYHKPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O6/c1-25-16(21)11-6-3-4-9-19(15(11)17(22)26-2)13-7-5-8-14(20(23)24)12(13)10-18/h3-9H,10H2,1-2H3.
What are the key properties of dimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate has a molecular weight of 423.22 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).