methyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

C15H17N3O6 — CID 133450239

IUPACmethyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCCC1CN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2
InChIInChI=1S/C15H17N3O6/c1-24-14(19)15-6-2-3-10(15)8-16(9-15)12-5-4-11(17(20)21)7-13(12)18(22)23/h4-5,7,10H,2-3,6,8-9H2,1H3
InChIKeyWUUKTIFFIGKZNJ-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.28
Rot. Bonds4

About methyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

methyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (PubChem CID 133450239) has the molecular formula C15H17N3O6 and a molecular weight of 335.32 g/mol. Its IUPAC name is methyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
PubChem CID133450239
Molecular FormulaC15H17N3O6
Molecular Weight335.32 g/mol
Exact Mass335.11
IUPAC Namemethyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCCC1CN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2
InChIInChI=1S/C15H17N3O6/c1-24-14(19)15-6-2-3-10(15)8-16(9-15)12-5-4-11(17(20)21)7-13(12)18(22)23/h4-5,7,10H,2-3,6,8-9H2,1H3
InChIKeyWUUKTIFFIGKZNJ-UHFFFAOYSA-N
XLogP2.28
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate 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

methyl 2-(2-bromo-4-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450045
methyl 2-(4-fluoro-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450302
methyl 2-(3-fluoro-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450310
(3aS,6aR)-2-(4-acetyl-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063466
methyl 2-(5-nitroquinolin-6-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450114
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450125
1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
CID 115871374
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
methyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450274
methyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450067
(3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 137168796
(3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063085

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The IUPAC name of methyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (CID 133450239) is methyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is COC(=O)C12CCCC1CN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2.
What is the InChIKey of methyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The InChIKey is WUUKTIFFIGKZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O6/c1-24-14(19)15-6-2-3-10(15)8-16(9-15)12-5-4-11(17(20)21)7-13(12)18(22)23/h4-5,7,10H,2-3,6,8-9H2,1H3.
What are the key properties of methyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
methyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate has a molecular weight of 335.32 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is sourced from PubChem (CID 133450239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).