3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid

C13H14N4O4 — CID 103470056

IUPAC3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid
SMILESN#Cc1nc(N2CCC(CCC(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c14-7-10-11(17(20)21)2-3-12(15-10)16-6-5-9(8-16)1-4-13(18)19/h2-3,9H,1,4-6,8H2,(H,18,19)
InChIKeyGYJDPTHDTDUICM-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.55
Rot. Bonds5

About 3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid

3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid (PubChem CID 103470056) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid
PubChem CID103470056
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid
SMILESN#Cc1nc(N2CCC(CCC(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c14-7-10-11(17(20)21)2-3-12(15-10)16-6-5-9(8-16)1-4-13(18)19/h2-3,9H,1,4-6,8H2,(H,18,19)
InChIKeyGYJDPTHDTDUICM-UHFFFAOYSA-N
XLogP1.55
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.55
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

3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid
CID 79826424
6-(4-hydroxy-3-methylpiperidin-1-yl)-3-nitropyridine-2-carbonitrile
CID 103473000
6-(3-aminopiperidin-1-yl)-3-nitropyridine-2-carbonitrile
CID 103472225
6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-nitropyridine-2-carbonitrile
CID 103472601
3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid
CID 81141690
3-nitro-6-piperidin-1-ylpyridine-2-carbonitrile
CID 133499892
6-[3-(1-aminoethyl)piperidin-1-yl]-3-nitropyridine-2-carbonitrile
CID 103472343
4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid
CID 103470090
2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 115499938
2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 104712974
3-amino-6-[3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 103468973
6-[4-methyl-4-(methylamino)piperidin-1-yl]-3-nitropyridine-2-carbonitrile
CID 103472568

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid (CID 103470056) is 3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid is N#Cc1nc(N2CCC(CCC(=O)O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid?
The InChIKey is GYJDPTHDTDUICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c14-7-10-11(17(20)21)2-3-12(15-10)16-6-5-9(8-16)1-4-13(18)19/h2-3,9H,1,4-6,8H2,(H,18,19).
What are the key properties of 3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid?
3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid has a molecular weight of 290.28 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-cyano-5-nitro-2-pyridinyl)pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 103470056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).