ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate

C13H15ClN2O4 — CID 115472011

IUPACethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O4/c1-2-20-13(17)11-4-3-7-15(11)12-8-9(14)5-6-10(12)16(18)19/h5-6,8,11H,2-4,7H2,1H3
InChIKeyRDFGDBXXLPADGS-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.78
Rot. Bonds4

About ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate

ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate (PubChem CID 115472011) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
PubChem CID115472011
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Nameethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O4/c1-2-20-13(17)11-4-3-7-15(11)12-8-9(14)5-6-10(12)16(18)19/h5-6,8,11H,2-4,7H2,1H3
InChIKeyRDFGDBXXLPADGS-UHFFFAOYSA-N
XLogP2.78
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.78
H-Bond Donors ≤ 50
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

ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 66078232
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 79556178
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-2-carboxylate
CID 63093053
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
[1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115471938
[1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine
CID 115471870
ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate
CID 133275061
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate
CID 115539392
1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 134032255
methyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate
CID 104775116

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate (CID 115472011) is ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate?
The InChIKey is RDFGDBXXLPADGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-2-20-13(17)11-4-3-7-15(11)12-8-9(14)5-6-10(12)16(18)19/h5-6,8,11H,2-4,7H2,1H3.
What are the key properties of ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate?
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate has a molecular weight of 298.73 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 115472011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).