2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate

C13H16N2O5 — CID 24518454

IUPAC2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESO=C(OCCO)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C13H16N2O5/c16-7-8-20-13(17)11-9-10(15(18)19)3-4-12(11)14-5-1-2-6-14/h3-4,9,16H,1-2,5-8H2
InChIKeyFSPKXJCBJFTLIX-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.34
Rot. Bonds5

About 2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate

2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 24518454) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID24518454
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESO=C(OCCO)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C13H16N2O5/c16-7-8-20-13(17)11-9-10(15(18)19)3-4-12(11)14-5-1-2-6-14/h3-4,9,16H,1-2,5-8H2
InChIKeyFSPKXJCBJFTLIX-UHFFFAOYSA-N
XLogP1.34
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
(4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837320
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 55321175
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843764
[2-(4-fluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837390
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844025
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405608
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405655

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of 2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 24518454) is 2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for 2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for 2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate is O=C(OCCO)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of 2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is FSPKXJCBJFTLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-7-8-20-13(17)11-9-10(15(18)19)3-4-12(11)14-5-1-2-6-14/h3-4,9,16H,1-2,5-8H2.
What are the key properties of 2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 280.28 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 24518454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).