ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate

C16H17N3O4 — CID 133275061

IUPACethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C16H17N3O4/c1-2-23-16(20)15-4-3-9-18(15)13-5-6-14(19(21)22)12-10-17-8-7-11(12)13/h5-8,10,15H,2-4,9H2,1H3
InChIKeyDRHHHLGTCYTBKZ-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.67
Rot. Bonds4

About ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate

ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate (PubChem CID 133275061) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate
PubChem CID133275061
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Nameethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C16H17N3O4/c1-2-23-16(20)15-4-3-9-18(15)13-5-6-14(19(21)22)12-10-17-8-7-11(12)13/h5-8,10,15H,2-4,9H2,1H3
InChIKeyDRHHHLGTCYTBKZ-UHFFFAOYSA-N
XLogP2.67
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
ethyl 1-(3-methyl-4-pyridinyl)piperidine-2-carboxylate
CID 113331444
ethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate
CID 133387201
ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate
CID 103519790
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine
CID 99714310
4-[[1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine
CID 91661522
ethyl 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79176555
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate
CID 103080502
5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline
CID 25410129
ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 58324356

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate (CID 133275061) is ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1c1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate?
The InChIKey is DRHHHLGTCYTBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-2-23-16(20)15-4-3-9-18(15)13-5-6-14(19(21)22)12-10-17-8-7-11(12)13/h5-8,10,15H,2-4,9H2,1H3.
What are the key properties of ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate?
ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate has a molecular weight of 315.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 133275061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).