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

C14H17N3O4 — CID 102892322

IUPAC2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCc1cnc(N2CC3CCCC3C2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-8-6-15-12(5-11(8)17(20)21)16-7-9-3-2-4-10(9)13(16)14(18)19/h5-6,9-10,13H,2-4,7H2,1H3,(H,18,19)
InChIKeyIXMSOHIMGBYNCM-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.99
Rot. Bonds3

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

2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102892322) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102892322
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCc1cnc(N2CC3CCCC3C2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-8-6-15-12(5-11(8)17(20)21)16-7-9-3-2-4-10(9)13(16)14(18)19/h5-6,9-10,13H,2-4,7H2,1H3,(H,18,19)
InChIKeyIXMSOHIMGBYNCM-UHFFFAOYSA-N
XLogP1.99
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid 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

2-(5-nitropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892148
4-hydroxy-1-(5-methyl-4-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 83267948
2-(3-bromo-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892213
2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892251
(2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120964915
2-(4-carbamoyl-6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892397
[1-(5-methyl-4-nitro-2-pyridinyl)azetidin-3-yl]methanol
CID 83271569
[1-(5-methyl-4-nitro-2-pyridinyl)piperidin-2-yl]methanamine
CID 83271828
2-(2-chloro-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891990
2-[1-(5-methyl-4-nitro-2-pyridinyl)piperidin-3-yl]ethanol
CID 83271881
2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892093
[4-methyl-1-(5-methyl-4-nitro-2-pyridinyl)piperazin-2-yl]methanamine
CID 83271655

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102892322) is 2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is Cc1cnc(N2CC3CCCC3C2C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is IXMSOHIMGBYNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8-6-15-12(5-11(8)17(20)21)16-7-9-3-2-4-10(9)13(16)14(18)19/h5-6,9-10,13H,2-4,7H2,1H3,(H,18,19).
What are the key properties of 2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102892322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).