4-(5-nitro-1-oxoisoquinolin-2-yl)piperidine-1-carboxylic acid

C15H15N3O5 — CID 69022024

IUPAC4-(5-nitro-1-oxoisoquinolin-2-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2ccc3c([N+](=O)[O-])cccc3c2=O)CC1
InChIInChI=1S/C15H15N3O5/c19-14-12-2-1-3-13(18(22)23)11(12)6-9-17(14)10-4-7-16(8-5-10)15(20)21/h1-3,6,9-10H,4-5,7-8H2,(H,20,21)
InChIKeyOUTSMSFHXBECLQ-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.22
Rot. Bonds2

About 4-(5-nitro-1-oxoisoquinolin-2-yl)piperidine-1-carboxylic acid

4-(5-nitro-1-oxoisoquinolin-2-yl)piperidine-1-carboxylic acid (PubChem CID 69022024) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is 4-(5-nitro-1-oxoisoquinolin-2-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-nitro-1-oxoisoquinolin-2-yl)piperidine-1-carboxylic acid
PubChem CID69022024
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name4-(5-nitro-1-oxoisoquinolin-2-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2ccc3c([N+](=O)[O-])cccc3c2=O)CC1
InChIInChI=1S/C15H15N3O5/c19-14-12-2-1-3-13(18(22)23)11(12)6-9-17(14)10-4-7-16(8-5-10)15(20)21/h1-3,6,9-10H,4-5,7-8H2,(H,20,21)
InChIKeyOUTSMSFHXBECLQ-UHFFFAOYSA-N
XLogP2.22
TPSA105.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.22
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-cyclopropyl-7-nitroindole
CID 134940898
1-cyclopropyl-5-nitro-4-oxoquinoline-3-carboxylic acid
CID 70458154
2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one
CID 173172798
[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate
CID 59515745
3-[(3-nitro-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylic acid
CID 135303953
(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 112576230
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778737
1-cyclopropyl-N-(2-hydroxy-6-nitrophenyl)pyrrole-2-carboxamide
CID 107681459
4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid
CID 155212046
ethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate
CID 24760725
1-(5-nitronaphthalen-1-yl)pyrrolidine
CID 168514332

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitro-1-oxoisoquinolin-2-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(5-nitro-1-oxoisoquinolin-2-yl)piperidine-1-carboxylic acid (CID 69022024) is 4-(5-nitro-1-oxoisoquinolin-2-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(5-nitro-1-oxoisoquinolin-2-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(5-nitro-1-oxoisoquinolin-2-yl)piperidine-1-carboxylic acid is O=C(O)N1CCC(n2ccc3c([N+](=O)[O-])cccc3c2=O)CC1.
What is the InChIKey of 4-(5-nitro-1-oxoisoquinolin-2-yl)piperidine-1-carboxylic acid?
The InChIKey is OUTSMSFHXBECLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c19-14-12-2-1-3-13(18(22)23)11(12)6-9-17(14)10-4-7-16(8-5-10)15(20)21/h1-3,6,9-10H,4-5,7-8H2,(H,20,21).
What are the key properties of 4-(5-nitro-1-oxoisoquinolin-2-yl)piperidine-1-carboxylic acid?
4-(5-nitro-1-oxoisoquinolin-2-yl)piperidine-1-carboxylic acid has a molecular weight of 317.30 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-1-oxoisoquinolin-2-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 69022024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).