2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C14H15IN2O4 — CID 102892093

IUPAC2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C14H15IN2O4/c15-11-6-9(17(20)21)4-5-12(11)16-7-8-2-1-3-10(8)13(16)14(18)19/h4-6,8,10,13H,1-3,7H2,(H,18,19)
InChIKeyBMZVZHWOKAJJHN-UHFFFAOYSA-N
MW402.19 g/mol
LogP2.89
Rot. Bonds3

About 2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102892093) has the molecular formula C14H15IN2O4 and a molecular weight of 402.19 g/mol. Its IUPAC name is 2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102892093
Molecular FormulaC14H15IN2O4
Molecular Weight402.19 g/mol
Exact Mass402.01
IUPAC Name2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C14H15IN2O4/c15-11-6-9(17(20)21)4-5-12(11)16-7-8-2-1-3-10(8)13(16)14(18)19/h4-6,8,10,13H,1-3,7H2,(H,18,19)
InChIKeyBMZVZHWOKAJJHN-UHFFFAOYSA-N
XLogP2.89
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.19
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891990
2-(5-nitropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892148
2-(3-bromo-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892213
[1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 66094331
2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892322
(3aR,7aS)-2-(2-iodo-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 66094934
[1-(2-iodo-4-nitrophenyl)piperidin-2-yl]methanol
CID 66093918
2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol
CID 66095148
2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892251
[1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
CID 80506352
2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892336
2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 107275670

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102892093) is 2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)C1C2CCCC2CN1c1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is BMZVZHWOKAJJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O4/c15-11-6-9(17(20)21)4-5-12(11)16-7-8-2-1-3-10(8)13(16)14(18)19/h4-6,8,10,13H,1-3,7H2,(H,18,19).
What are the key properties of 2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 402.19 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102892093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).