1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid

C14H13N3O4 — CID 103140345

IUPAC1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc([N+](=O)[O-])c3ccncc23)C1
InChIInChI=1S/C14H13N3O4/c18-14(19)9-4-6-16(8-9)12-1-2-13(17(20)21)10-3-5-15-7-11(10)12/h1-3,5,7,9H,4,6,8H2,(H,18,19)
InChIKeyBPZMXAFBVQNFSP-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.05
Rot. Bonds3

About 1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid

1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid (PubChem CID 103140345) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid
PubChem CID103140345
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc([N+](=O)[O-])c3ccncc23)C1
InChIInChI=1S/C14H13N3O4/c18-14(19)9-4-6-16(8-9)12-1-2-13(17(20)21)10-3-5-15-7-11(10)12/h1-3,5,7,9H,4,6,8H2,(H,18,19)
InChIKeyBPZMXAFBVQNFSP-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
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-(5-nitroisoquinolin-8-yl)pyrrolidin-3-ol
CID 103142543
4-methyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 103896218
4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 75450402
1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide
CID 42926429
morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone
CID 18142982
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
8-(1,4-diazepan-1-yl)-5-nitroisoquinoline
CID 103136657
5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline
CID 95271648
1-(6-amino-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79825655
2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide
CID 133287364
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 47048115

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid (CID 103140345) is 1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2ccc([N+](=O)[O-])c3ccncc23)C1.
What is the InChIKey of 1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is BPZMXAFBVQNFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-14(19)9-4-6-16(8-9)12-1-2-13(17(20)21)10-3-5-15-7-11(10)12/h1-3,5,7,9H,4,6,8H2,(H,18,19).
What are the key properties of 1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid?
1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 287.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103140345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).