3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine

C13H12N4O4 — CID 91983831

IUPAC3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
SMILESC[C@@H](Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H12N4O4/c1-9(10-5-3-2-4-6-10)15-13-12(17(20)21)7-11(8-14-13)16(18)19/h2-9H,1H3,(H,14,15)/t9-/m1/s1
InChIKeyALKCAMXKWWEYAE-SECBINFHSA-N
MW288.26 g/mol
LogP3.07
Rot. Bonds5

About 3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine

3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine (PubChem CID 91983831) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine.

Molecular Properties

Compound Name3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
PubChem CID91983831
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
SMILESC[C@@H](Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H12N4O4/c1-9(10-5-3-2-4-6-10)15-13-12(17(20)21)7-11(8-14-13)16(18)19/h2-9H,1H3,(H,14,15)/t9-/m1/s1
InChIKeyALKCAMXKWWEYAE-SECBINFHSA-N
XLogP3.07
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 94190114
5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine
CID 21157439
3,5-dinitro-N-propan-2-ylpyridin-2-amine
CID 162519856
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172
3-methyl-N-[1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 62477233
N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine
CID 66280699
3-methyl-5-nitro-N-(1-pyridin-4-ylethyl)pyridin-2-amine
CID 62477893
N-[1-(4-aminophenyl)ethyl]-5-chloro-3-nitropyridin-2-amine
CID 116650583
N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine
CID 116650532
3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine
CID 124508261
N-[1-(4-aminophenyl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 116650576
6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103471472

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine?
The IUPAC name of 3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine (CID 91983831) is 3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine.
What is the SMILES notation for 3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine?
The canonical SMILES for 3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine is C[C@@H](Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine?
The InChIKey is ALKCAMXKWWEYAE-SECBINFHSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-9(10-5-3-2-4-6-10)15-13-12(17(20)21)7-11(8-14-13)16(18)19/h2-9H,1H3,(H,14,15)/t9-/m1/s1.
What are the key properties of 3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine?
3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine has a molecular weight of 288.26 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine is sourced from PubChem (CID 91983831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).