2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid

C11H13N3O4 — CID 61371100

IUPAC2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4/c15-10(16)7-8-3-2-6-13(8)11-9(14(17)18)4-1-5-12-11/h1,4-5,8H,2-3,6-7H2,(H,15,16)
InChIKeyPICJTGHFDYFYMN-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.43
Rot. Bonds4

About 2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid

2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61371100) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid
PubChem CID61371100
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4/c15-10(16)7-8-3-2-6-13(8)11-9(14(17)18)4-1-5-12-11/h1,4-5,8H,2-3,6-7H2,(H,15,16)
InChIKeyPICJTGHFDYFYMN-UHFFFAOYSA-N
XLogP1.43
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.43
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

tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 97174530
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
2-[(2R)-2-(3-methylbutyl)piperidin-1-yl]-3-nitropyridine
CID 97014461
2-[1-(3-methoxycarbonyl-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 62000482
tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174207
2-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-nitropyridine
CID 133272284
2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370258
2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]acetic acid
CID 62823957
2-(2-methylaziridin-1-yl)-3-nitropyridine
CID 10921096
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294
2-[1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-2-yl]acetic acid
CID 61371306
2-(1-pyrazolo[1,5-a]pyrazin-4-ylpiperidin-2-yl)acetic acid
CID 104729407

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid (CID 61371100) is 2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1c1ncccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is PICJTGHFDYFYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c15-10(16)7-8-3-2-6-13(8)11-9(14(17)18)4-1-5-12-11/h1,4-5,8H,2-3,6-7H2,(H,15,16).
What are the key properties of 2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid?
2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 251.24 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61371100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).