dimethyl 1-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]azepine-2,3-dicarboxylate

C24H22N2O7 — CID 168648468

IUPACdimethyl 1-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Oc3cc(C)ccc3C)cc([N+](=O)[O-])c2)C=CC=C1
InChIInChI=1S/C24H22N2O7/c1-15-8-9-16(2)21(11-15)33-19-13-17(12-18(14-19)26(29)30)25-10-6-5-7-20(23(27)31-3)22(25)24(28)32-4/h5-14H,1-4H3
InChIKeyCSJNUFLNOAIICR-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.49
Rot. Bonds6

About dimethyl 1-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]azepine-2,3-dicarboxylate (PubChem CID 168648468) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is dimethyl 1-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]azepine-2,3-dicarboxylate
PubChem CID168648468
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Namedimethyl 1-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Oc3cc(C)ccc3C)cc([N+](=O)[O-])c2)C=CC=C1
InChIInChI=1S/C24H22N2O7/c1-15-8-9-16(2)21(11-15)33-19-13-17(12-18(14-19)26(29)30)25-10-6-5-7-20(23(27)31-3)22(25)24(28)32-4/h5-14H,1-4H3
InChIKeyCSJNUFLNOAIICR-UHFFFAOYSA-N
XLogP4.49
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.49
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-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168649408
3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid
CID 168646415
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601169
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid
CID 168646219
dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168650299
dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648290
dimethyl 1-(2,3-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168650719
dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646289
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]azepine-2,3-dicarboxylate (CID 168648468) is dimethyl 1-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Oc3cc(C)ccc3C)cc([N+](=O)[O-])c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]azepine-2,3-dicarboxylate?
The InChIKey is CSJNUFLNOAIICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7/c1-15-8-9-16(2)21(11-15)33-19-13-17(12-18(14-19)26(29)30)25-10-6-5-7-20(23(27)31-3)22(25)24(28)32-4/h5-14H,1-4H3.
What are the key properties of dimethyl 1-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]azepine-2,3-dicarboxylate has a molecular weight of 450.45 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).