2-chloro-5-nitropyrrolidine

C4H7ClN2O2 — CID 140507784

IUPAC2-chloro-5-nitropyrrolidine
SMILESO=[N+]([O-])C1CCC(Cl)N1
InChIInChI=1S/C4H7ClN2O2/c5-3-1-2-4(6-3)7(8)9/h3-4,6H,1-2H2
InChIKeyFTIDQIGGIOGRDF-UHFFFAOYSA-N
MW150.56 g/mol
LogP0.54
Rot. Bonds1

About 2-chloro-5-nitropyrrolidine

2-chloro-5-nitropyrrolidine (PubChem CID 140507784) has the molecular formula C4H7ClN2O2 and a molecular weight of 150.56 g/mol. Its IUPAC name is 2-chloro-5-nitropyrrolidine.

Molecular Properties

Compound Name2-chloro-5-nitropyrrolidine
PubChem CID140507784
Molecular FormulaC4H7ClN2O2
Molecular Weight150.56 g/mol
Exact Mass150.02
IUPAC Name2-chloro-5-nitropyrrolidine
SMILESO=[N+]([O-])C1CCC(Cl)N1
InChIInChI=1S/C4H7ClN2O2/c5-3-1-2-4(6-3)7(8)9/h3-4,6H,1-2H2
InChIKeyFTIDQIGGIOGRDF-UHFFFAOYSA-N
XLogP0.54
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.56
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1,3-dinitrocyclohexane
CID 154109386
3-nitro-1,2-thiazolidine
CID 123202985
1,2-dinitrocyclohexane
CID 19756713
2-nitroimidazolidine
CID 19360746
4-chloro-2-nitrocyclohexan-1-ol
CID 5256521
(1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 124780723
5-nitrotetrazolidine
CID 89199840
beryllium dinitrate
CID 26126
2-methyl-5-nitropyrrolidine-2-carboxylic acid
CID 131864195
6,7,8-trichloro-2-nitro-1,2,3,4-tetrahydroquinoxaline
CID 154447483
3-nitroazetidine
CID 67966002
trans-(1R,2R)-2-nitrocyclohexan-1-ol
CID 12858497

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitropyrrolidine?
The IUPAC name of 2-chloro-5-nitropyrrolidine (CID 140507784) is 2-chloro-5-nitropyrrolidine.
What is the SMILES notation for 2-chloro-5-nitropyrrolidine?
The canonical SMILES for 2-chloro-5-nitropyrrolidine is O=[N+]([O-])C1CCC(Cl)N1.
What is the InChIKey of 2-chloro-5-nitropyrrolidine?
The InChIKey is FTIDQIGGIOGRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClN2O2/c5-3-1-2-4(6-3)7(8)9/h3-4,6H,1-2H2.
What are the key properties of 2-chloro-5-nitropyrrolidine?
2-chloro-5-nitropyrrolidine has a molecular weight of 150.56 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitropyrrolidine is sourced from PubChem (CID 140507784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).