2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid

C16H14N2O9S — CID 168646219

IUPAC2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)C=CC=C1
InChIInChI=1S/C16H14N2O9S/c1-26-15(19)11-5-3-4-8-17(14(11)16(20)27-2)12-7-6-10(18(21)22)9-13(12)28(23,24)25/h3-9H,1-2H3,(H,23,24,25)
InChIKeyLTFUIJXIHQIUTO-UHFFFAOYSA-N
MW410.36 g/mol
LogP1.33
Rot. Bonds5

About 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid

2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid (PubChem CID 168646219) has the molecular formula C16H14N2O9S and a molecular weight of 410.36 g/mol. Its IUPAC name is 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid
PubChem CID168646219
Molecular FormulaC16H14N2O9S
Molecular Weight410.36 g/mol
Exact Mass410.04
IUPAC Name2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)C=CC=C1
InChIInChI=1S/C16H14N2O9S/c1-26-15(19)11-5-3-4-8-17(14(11)16(20)27-2)12-7-6-10(18(21)22)9-13(12)28(23,24)25/h3-9H,1-2H3,(H,23,24,25)
InChIKeyLTFUIJXIHQIUTO-UHFFFAOYSA-N
XLogP1.33
TPSA153.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 51.33
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid
CID 168650390
dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601169
dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168646435
dimethyl 1-(2-methyl-3-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601213
dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate
CID 168649496
3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid
CID 168646415
dimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168649821
dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168650299
dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168650419
dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168648096
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid?
The IUPAC name of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid (CID 168646219) is 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid?
The canonical SMILES for 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)C=CC=C1.
What is the InChIKey of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid?
The InChIKey is LTFUIJXIHQIUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O9S/c1-26-15(19)11-5-3-4-8-17(14(11)16(20)27-2)12-7-6-10(18(21)22)9-13(12)28(23,24)25/h3-9H,1-2H3,(H,23,24,25).
What are the key properties of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid?
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid has a molecular weight of 410.36 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 168646219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).