ethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate

C20H18N2O5 — CID 4577330

IUPACethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(C)n(-c3ccc([N+](=O)[O-])cc3)c(C)c2ccc1=O
InChIInChI=1S/C20H18N2O5/c1-4-27-20(24)18-11-17-13(3)21(12(2)16(17)9-10-19(18)23)14-5-7-15(8-6-14)22(25)26/h5-11H,4H2,1-3H3
InChIKeyFICDNNBOFSPKQD-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.69
Rot. Bonds4

About ethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate

ethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate (PubChem CID 4577330) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is ethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate
PubChem CID4577330
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Nameethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(C)n(-c3ccc([N+](=O)[O-])cc3)c(C)c2ccc1=O
InChIInChI=1S/C20H18N2O5/c1-4-27-20(24)18-11-17-13(3)21(12(2)16(17)9-10-19(18)23)14-5-7-15(8-6-14)22(25)26/h5-11H,4H2,1-3H3
InChIKeyFICDNNBOFSPKQD-UHFFFAOYSA-N
XLogP3.69
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate
CID 2742465
diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate
CID 16647708
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate
CID 71507880
ethyl 7-nitro-2-oxochromene-3-carboxylate
CID 3027556
ethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate
CID 11211215
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate
CID 25220454
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126224032
ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 134143237

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate?
The IUPAC name of ethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate (CID 4577330) is ethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(C)n(-c3ccc([N+](=O)[O-])cc3)c(C)c2ccc1=O.
What is the InChIKey of ethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate?
The InChIKey is FICDNNBOFSPKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-4-27-20(24)18-11-17-13(3)21(12(2)16(17)9-10-19(18)23)14-5-7-15(8-6-14)22(25)26/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate?
ethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate is sourced from PubChem (CID 4577330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).