2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine

C13H12Cl2N4O2 — CID 80749841

IUPAC2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
SMILESCC(Nc1nc(N)ccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N4O2/c1-7(9-3-2-8(14)6-10(9)15)17-13-11(19(20)21)4-5-12(16)18-13/h2-7H,1H3,(H3,16,17,18)
InChIKeyXABHUKOKQNTKLK-UHFFFAOYSA-N
MW327.17 g/mol
LogP4.05
Rot. Bonds4

About 2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine

2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 80749841) has the molecular formula C13H12Cl2N4O2 and a molecular weight of 327.17 g/mol. Its IUPAC name is 2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
PubChem CID80749841
Molecular FormulaC13H12Cl2N4O2
Molecular Weight327.17 g/mol
Exact Mass326.03
IUPAC Name2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
SMILESCC(Nc1nc(N)ccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N4O2/c1-7(9-3-2-8(14)6-10(9)15)17-13-11(19(20)21)4-5-12(16)18-13/h2-7H,1H3,(H3,16,17,18)
InChIKeyXABHUKOKQNTKLK-UHFFFAOYSA-N
XLogP4.05
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 54.05
H-Bond Donors ≤ 52
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

2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802264
3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline
CID 82865314
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 65341957
2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802122
2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80832173
2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80783338
methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate
CID 70979729
2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine
CID 80839068
5-chloro-4-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 164838647
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
CID 9441513
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 28544299
2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine
CID 102908827

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine (CID 80749841) is 2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine is CC(Nc1nc(N)ccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is XABHUKOKQNTKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O2/c1-7(9-3-2-8(14)6-10(9)15)17-13-11(19(20)21)4-5-12(16)18-13/h2-7H,1H3,(H3,16,17,18).
What are the key properties of 2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine?
2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 327.17 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80749841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).