(3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine

C11H13N3O4 — CID 51557271

IUPAC(3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(CN2CC[C@H]([N+](=O)[O-])C2)cc1
InChIInChI=1S/C11H13N3O4/c15-13(16)10-3-1-9(2-4-10)7-12-6-5-11(8-12)14(17)18/h1-4,11H,5-8H2/t11-/m0/s1
InChIKeyFGYNZSNZHVWHDL-NSHDSACASA-N
MW251.24 g/mol
LogP1.45
Rot. Bonds4

About (3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine

(3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine (PubChem CID 51557271) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is (3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine
PubChem CID51557271
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name(3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(CN2CC[C@H]([N+](=O)[O-])C2)cc1
InChIInChI=1S/C11H13N3O4/c15-13(16)10-3-1-9(2-4-10)7-12-6-5-11(8-12)14(17)18/h1-4,11H,5-8H2/t11-/m0/s1
InChIKeyFGYNZSNZHVWHDL-NSHDSACASA-N
XLogP1.45
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.45
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

1-[(4-nitrophenyl)methyl]pyrrolidine-3-carbaldehyde
CID 175818169
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103
1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910124
1-[(4-nitrophenyl)methyl]azetidin-3-ol
CID 63282077
5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
N-methyl-1-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922494
(1R)-1-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]ethanol
CID 97086160
[4-[(4-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 79833713
tert-butyl N-[(3R)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256253
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol
CID 71855037

Frequently Asked Questions

What is the IUPAC name of (3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine?
The IUPAC name of (3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine (CID 51557271) is (3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine.
What is the SMILES notation for (3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine?
The canonical SMILES for (3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine is O=[N+]([O-])c1ccc(CN2CC[C@H]([N+](=O)[O-])C2)cc1.
What is the InChIKey of (3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine?
The InChIKey is FGYNZSNZHVWHDL-NSHDSACASA-N. The full InChI is InChI=1S/C11H13N3O4/c15-13(16)10-3-1-9(2-4-10)7-12-6-5-11(8-12)14(17)18/h1-4,11H,5-8H2/t11-/m0/s1.
What are the key properties of (3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine?
(3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine has a molecular weight of 251.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine is sourced from PubChem (CID 51557271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).