dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate

C16H12FN3O8 — CID 168646435

IUPACdimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])C=CC=C1
InChIInChI=1S/C16H12FN3O8/c1-27-15(21)9-5-3-4-6-18(14(9)16(22)28-2)12-7-10(17)11(19(23)24)8-13(12)20(25)26/h3-8H,1-2H3
InChIKeyXILDLPGPDHUYOV-UHFFFAOYSA-N
MW393.28 g/mol
LogP2.13
Rot. Bonds5

About dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate

dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate (PubChem CID 168646435) has the molecular formula C16H12FN3O8 and a molecular weight of 393.28 g/mol. Its IUPAC name is dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate
PubChem CID168646435
Molecular FormulaC16H12FN3O8
Molecular Weight393.28 g/mol
Exact Mass393.06
IUPAC Namedimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])C=CC=C1
InChIInChI=1S/C16H12FN3O8/c1-27-15(21)9-5-3-4-6-18(14(9)16(22)28-2)12-7-10(17)11(19(23)24)8-13(12)20(25)26/h3-8H,1-2H3
InChIKeyXILDLPGPDHUYOV-UHFFFAOYSA-N
XLogP2.13
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 52.13
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'}

Analyze dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168648096
dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168650419
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-(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-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate
CID 168650721
dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168650299
dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601169
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid
CID 168646219
dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate
CID 168650322
dimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate
CID 168646747

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate (CID 168646435) is dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])C=CC=C1.
What is the InChIKey of dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate?
The InChIKey is XILDLPGPDHUYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O8/c1-27-15(21)9-5-3-4-6-18(14(9)16(22)28-2)12-7-10(17)11(19(23)24)8-13(12)20(25)26/h3-8H,1-2H3.
What are the key properties of dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate has a molecular weight of 393.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).