1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid

C14H13N3O4 — CID 43449364

IUPAC1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1ccc([N+](=O)[O-])c2ncccc12
InChIInChI=1S/C14H13N3O4/c18-14(19)12-4-2-8-16(12)10-5-6-11(17(20)21)13-9(10)3-1-7-15-13/h1,3,5-7,12H,2,4,8H2,(H,18,19)
InChIKeyABSOARDJANXDFR-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.20
Rot. Bonds3

About 1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid

1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid (PubChem CID 43449364) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid
PubChem CID43449364
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1ccc([N+](=O)[O-])c2ncccc12
InChIInChI=1S/C14H13N3O4/c18-14(19)12-4-2-8-16(12)10-5-6-11(17(20)21)13-9(10)3-1-7-15-13/h1,3,5-7,12H,2,4,8H2,(H,18,19)
InChIKeyABSOARDJANXDFR-UHFFFAOYSA-N
XLogP2.20
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.20
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-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058826
(2S)-1-(8-chloroquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122059656
(2R)-1-(1,5-naphthyridin-4-yl)pyrrolidine-2-carboxylic acid
CID 122051669
1-(3-nitro-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43114072
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline
CID 43599189
5-nitro-8-piperidin-1-ylquinoline
CID 3124100
(2S)-1-(8-methoxyquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122059647
1-(8-fluoroquinolin-4-yl)piperidine-2-carboxylic acid
CID 71563719
5-(3-methylpiperazin-1-yl)-8-nitroquinoline
CID 62479803
3-methyl-1-(8-nitroquinolin-5-yl)pyrrolidin-3-ol
CID 103357735
N-cyclopentyl-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]propanamide
CID 133287702
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902

Frequently Asked Questions

What is the IUPAC name of 1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid (CID 43449364) is 1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1ccc([N+](=O)[O-])c2ncccc12.
What is the InChIKey of 1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is ABSOARDJANXDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-14(19)12-4-2-8-16(12)10-5-6-11(17(20)21)13-9(10)3-1-7-15-13/h1,3,5-7,12H,2,4,8H2,(H,18,19).
What are the key properties of 1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid?
1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 287.27 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43449364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).