2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid

C13H13N3O4 — CID 115499938

IUPAC2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
SMILESN#Cc1cc(N2CCC(CC(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c14-7-10-6-11(1-2-12(10)16(19)20)15-4-3-9(8-15)5-13(17)18/h1-2,6,9H,3-5,8H2,(H,17,18)
InChIKeyPOUJVMFBRYLXGC-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.77
Rot. Bonds4

About 2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid

2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid (PubChem CID 115499938) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
PubChem CID115499938
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
SMILESN#Cc1cc(N2CCC(CC(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c14-7-10-6-11(1-2-12(10)16(19)20)15-4-3-9(8-15)5-13(17)18/h1-2,6,9H,3-5,8H2,(H,17,18)
InChIKeyPOUJVMFBRYLXGC-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-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide
CID 115349364
2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid
CID 115499945
2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 104712974
5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500524
2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid
CID 103469997
2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 115501200
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
CID 62062751
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658032

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid (CID 115499938) is 2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid is N#Cc1cc(N2CCC(CC(=O)O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is POUJVMFBRYLXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c14-7-10-6-11(1-2-12(10)16(19)20)15-4-3-9(8-15)5-13(17)18/h1-2,6,9H,3-5,8H2,(H,17,18).
What are the key properties of 2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid?
2-[1-(3-cyano-4-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-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 115499938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).