1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid

C11H12ClN3O4 — CID 102776578

IUPAC1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(c2ncc(Cl)cc2[N+](=O)[O-])C1C(=O)O
InChIInChI=1S/C11H12ClN3O4/c1-6-2-3-14(9(6)11(16)17)10-8(15(18)19)4-7(12)5-13-10/h4-6,9H,2-3H2,1H3,(H,16,17)
InChIKeyJMYHNZZEWPUJDB-UHFFFAOYSA-N
MW285.69 g/mol
LogP1.94
Rot. Bonds3

About 1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid

1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102776578) has the molecular formula C11H12ClN3O4 and a molecular weight of 285.69 g/mol. Its IUPAC name is 1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102776578
Molecular FormulaC11H12ClN3O4
Molecular Weight285.69 g/mol
Exact Mass285.05
IUPAC Name1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(c2ncc(Cl)cc2[N+](=O)[O-])C1C(=O)O
InChIInChI=1S/C11H12ClN3O4/c1-6-2-3-14(9(6)11(16)17)10-8(15(18)19)4-7(12)5-13-10/h4-6,9H,2-3H2,1H3,(H,16,17)
InChIKeyJMYHNZZEWPUJDB-UHFFFAOYSA-N
XLogP1.94
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 51.94
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'}

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Related Compounds

1-(5-chloro-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 15740880
1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776402
methyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate
CID 125138653
cis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 167295199
1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776564
tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 133499427
[(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea
CID 97101938
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776506
2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide
CID 166033993
6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81437895
1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 61230177
4-[4-(5-chloro-3-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpyrimidine
CID 133458654

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid (CID 102776578) is 1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(c2ncc(Cl)cc2[N+](=O)[O-])C1C(=O)O.
What is the InChIKey of 1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is JMYHNZZEWPUJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4/c1-6-2-3-14(9(6)11(16)17)10-8(15(18)19)4-7(12)5-13-10/h4-6,9H,2-3H2,1H3,(H,16,17).
What are the key properties of 1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid?
1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 285.69 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102776578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).