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

C12H16N4O4 — CID 102892251

IUPAC2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCn1cnc([N+](=O)[O-])c1N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C12H16N4O4/c1-14-6-13-10(16(19)20)11(14)15-5-7-3-2-4-8(7)9(15)12(17)18/h6-9H,2-5H2,1H3,(H,17,18)
InChIKeyIVPDAEDISMLQFU-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.02
Rot. Bonds3

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

2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102892251) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102892251
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCn1cnc([N+](=O)[O-])c1N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C12H16N4O4/c1-14-6-13-10(16(19)20)11(14)15-5-7-3-2-4-8(7)9(15)12(17)18/h6-9H,2-5H2,1H3,(H,17,18)
InChIKeyIVPDAEDISMLQFU-UHFFFAOYSA-N
XLogP1.02
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
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

2-(5-nitropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892148
2-(5-methyl-4-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892322
2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid
CID 61371306
(3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 114085540
2-(3-bromo-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892213
2-(2-chloro-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891990
2-(3-methyl-5-nitroimidazol-4-yl)-2-azabicyclo[2.2.1]heptane
CID 47299208
1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine
CID 65249522
2-(4-carbamoyl-6-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892397
2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892093
8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 55237799
[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 18095407

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102892251) is 2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is Cn1cnc([N+](=O)[O-])c1N1CC2CCCC2C1C(=O)O.
What is the InChIKey of 2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is IVPDAEDISMLQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-14-6-13-10(16(19)20)11(14)15-5-7-3-2-4-8(7)9(15)12(17)18/h6-9H,2-5H2,1H3,(H,17,18).
What are the key properties of 2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102892251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).