N-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline

C14H19N3O2 — CID 165364389

IUPACN-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline
SMILESC=C(Nc1cccc([N+](=O)[O-])c1)N1[C@H](C)CC[C@@H]1C
InChIInChI=1S/C14H19N3O2/c1-10-7-8-11(2)16(10)12(3)15-13-5-4-6-14(9-13)17(18)19/h4-6,9-11,15H,3,7-8H2,1-2H3/t10-,11+
InChIKeyNSMNIDMTZMYKNT-PHIMTYICSA-N
MW261.32 g/mol
LogP3.35
Rot. Bonds4

About N-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline

N-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline (PubChem CID 165364389) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is N-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline
PubChem CID165364389
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC NameN-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline
SMILESC=C(Nc1cccc([N+](=O)[O-])c1)N1[C@H](C)CC[C@@H]1C
InChIInChI=1S/C14H19N3O2/c1-10-7-8-11(2)16(10)12(3)15-13-5-4-6-14(9-13)17(18)19/h4-6,9-11,15H,3,7-8H2,1-2H3/t10-,11+
InChIKeyNSMNIDMTZMYKNT-PHIMTYICSA-N
XLogP3.35
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8724831
ethane;N-(3-nitrophenyl)prop-2-enamide
CID 142347687
propyl N-(3-nitrophenyl)carbamate
CID 522989
4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol
CID 65118172
1-[(3-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095390
(1R,4Z,8R)-N-(3-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5390129
1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 80501271
2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide
CID 100763639
N-(3-nitrophenyl)-2,4-dioxo-4-[(1R)-2-oxocyclopentyl]butanamide
CID 124545321
[2-(methylamino)cyclohexyl] N-(3-nitrophenyl)carbamate
CID 102635463

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline?
The IUPAC name of N-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline (CID 165364389) is N-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline.
What is the SMILES notation for N-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline?
The canonical SMILES for N-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline is C=C(Nc1cccc([N+](=O)[O-])c1)N1[C@H](C)CC[C@@H]1C.
What is the InChIKey of N-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline?
The InChIKey is NSMNIDMTZMYKNT-PHIMTYICSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10-7-8-11(2)16(10)12(3)15-13-5-4-6-14(9-13)17(18)19/h4-6,9-11,15H,3,7-8H2,1-2H3/t10-,11+.
What are the key properties of N-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline?
N-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline has a molecular weight of 261.32 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline is sourced from PubChem (CID 165364389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).