2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid

C13H13N3O4 — CID 104712974

IUPAC2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCC(CC(=O)O)C2)c1
InChIInChI=1S/C13H13N3O4/c14-7-9-1-2-11(16(19)20)12(5-9)15-4-3-10(8-15)6-13(17)18/h1-2,5,10H,3-4,6,8H2,(H,17,18)
InChIKeyMLHKVKQUZQGJBG-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.77
Rot. Bonds4

About 2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid

2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid (PubChem CID 104712974) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
PubChem CID104712974
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCC(CC(=O)O)C2)c1
InChIInChI=1S/C13H13N3O4/c14-7-9-1-2-11(16(19)20)12(5-9)15-4-3-10(8-15)6-13(17)18/h1-2,5,10H,3-4,6,8H2,(H,17,18)
InChIKeyMLHKVKQUZQGJBG-UHFFFAOYSA-N
XLogP1.77
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.77
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

2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid
CID 104712992
2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 115499938
2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid
CID 103469997
3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 104713918
3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile
CID 112694726
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile
CID 104713980
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 55030903
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
3-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-4-nitrobenzonitrile
CID 126837812
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 133478535
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 116736648
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid (CID 104712974) is 2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid is N#Cc1ccc([N+](=O)[O-])c(N2CCC(CC(=O)O)C2)c1.
What is the InChIKey of 2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is MLHKVKQUZQGJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c14-7-9-1-2-11(16(19)20)12(5-9)15-4-3-10(8-15)6-13(17)18/h1-2,5,10H,3-4,6,8H2,(H,17,18).
What are the key properties of 2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid?
2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 275.26 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 104712974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).