dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate

C16H12BrN3O8 — CID 168650299

IUPACdimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])C=CC=C1
InChIInChI=1S/C16H12BrN3O8/c1-27-15(21)10-5-3-4-6-18(13(10)16(22)28-2)14-11(17)7-9(19(23)24)8-12(14)20(25)26/h3-8H,1-2H3
InChIKeyJWNWFUWXAKDWKE-UHFFFAOYSA-N
MW454.19 g/mol
LogP2.76
Rot. Bonds5

About dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate

dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate (PubChem CID 168650299) has the molecular formula C16H12BrN3O8 and a molecular weight of 454.19 g/mol. Its IUPAC name is dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate
PubChem CID168650299
Molecular FormulaC16H12BrN3O8
Molecular Weight454.19 g/mol
Exact Mass452.98
IUPAC Namedimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])C=CC=C1
InChIInChI=1S/C16H12BrN3O8/c1-27-15(21)10-5-3-4-6-18(13(10)16(22)28-2)14-11(17)7-9(19(23)24)8-12(14)20(25)26/h3-8H,1-2H3
InChIKeyJWNWFUWXAKDWKE-UHFFFAOYSA-N
XLogP2.76
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.19
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601169
dimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate
CID 168647674
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-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate
CID 168646275
3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid
CID 168646415
dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168646435
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
dimethyl 1-(6-bromo-2,4-dichloro-3-fluorophenyl)azepine-2,3-dicarboxylate
CID 168650130
dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168650419
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-4,6-dinitrophenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate (CID 168650299) is dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])C=CC=C1.
What is the InChIKey of dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate?
The InChIKey is JWNWFUWXAKDWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O8/c1-27-15(21)10-5-3-4-6-18(13(10)16(22)28-2)14-11(17)7-9(19(23)24)8-12(14)20(25)26/h3-8H,1-2H3.
What are the key properties of dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate has a molecular weight of 454.19 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).