3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine

C13H14N3O2+ — CID 9211227

IUPAC3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine
SMILESC[C@H](Nc1[nH+]cccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H13N3O2/c1-10(11-6-3-2-4-7-11)15-13-12(16(17)18)8-5-9-14-13/h2-10H,1H3,(H,14,15)/p+1/t10-/m0/s1
InChIKeyLJWPCHLALZQSRF-JTQLQIEISA-O
MW244.27 g/mol
LogP2.58
Rot. Bonds4

About 3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine

3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine (PubChem CID 9211227) has the molecular formula C13H14N3O2+ and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine.

Molecular Properties

Compound Name3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine
PubChem CID9211227
Molecular FormulaC13H14N3O2+
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine
SMILESC[C@H](Nc1[nH+]cccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H13N3O2/c1-10(11-6-3-2-4-7-11)15-13-12(16(17)18)8-5-9-14-13/h2-10H,1H3,(H,14,15)/p+1/t10-/m0/s1
InChIKeyLJWPCHLALZQSRF-JTQLQIEISA-O
XLogP2.58
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethyl-4-[(1R)-1-[(3-nitropyridin-1-ium-2-yl)amino]ethyl]benzenesulfonamide
CID 9108619
N-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine
CID 9340142
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7282605
3-iodo-4-nitro-N-(1-phenylethyl)aniline
CID 106493116
2-nitro-N-[4-(1-phenylethylamino)phenyl]benzamide
CID 55986151
3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 91983831
N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine
CID 9108750
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine
CID 9112682
1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione
CID 2989328
5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 94190114

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine?
The IUPAC name of 3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine (CID 9211227) is 3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine.
What is the SMILES notation for 3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine?
The canonical SMILES for 3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine is C[C@H](Nc1[nH+]cccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine?
The InChIKey is LJWPCHLALZQSRF-JTQLQIEISA-O. The full InChI is InChI=1S/C13H13N3O2/c1-10(11-6-3-2-4-7-11)15-13-12(16(17)18)8-5-9-14-13/h2-10H,1H3,(H,14,15)/p+1/t10-/m0/s1.
What are the key properties of 3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine?
3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine has a molecular weight of 244.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine is sourced from PubChem (CID 9211227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).