4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline

C11H15N3O2 — CID 69445229

IUPAC4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline
SMILESCN1C[C@H](c2ccc(N)cc2)[C@@H]([N+](=O)[O-])C1
InChIInChI=1S/C11H15N3O2/c1-13-6-10(11(7-13)14(15)16)8-2-4-9(12)5-3-8/h2-5,10-11H,6-7,12H2,1H3/t10-,11+/m1/s1
InChIKeyIWRKUWXTNCRRJF-MNOVXSKESA-N
MW221.26 g/mol
LogP0.94
Rot. Bonds2

About 4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline

4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline (PubChem CID 69445229) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline.

Molecular Properties

Compound Name4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline
PubChem CID69445229
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline
SMILESCN1C[C@H](c2ccc(N)cc2)[C@@H]([N+](=O)[O-])C1
InChIInChI=1S/C11H15N3O2/c1-13-6-10(11(7-13)14(15)16)8-2-4-9(12)5-3-8/h2-5,10-11H,6-7,12H2,1H3/t10-,11+/m1/s1
InChIKeyIWRKUWXTNCRRJF-MNOVXSKESA-N
XLogP0.94
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline?
The IUPAC name of 4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline (CID 69445229) is 4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline.
What is the SMILES notation for 4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline?
The canonical SMILES for 4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline is CN1C[C@H](c2ccc(N)cc2)[C@@H]([N+](=O)[O-])C1.
What is the InChIKey of 4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline?
The InChIKey is IWRKUWXTNCRRJF-MNOVXSKESA-N. The full InChI is InChI=1S/C11H15N3O2/c1-13-6-10(11(7-13)14(15)16)8-2-4-9(12)5-3-8/h2-5,10-11H,6-7,12H2,1H3/t10-,11+/m1/s1.
What are the key properties of 4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline?
4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline has a molecular weight of 221.26 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline is sourced from PubChem (CID 69445229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).