N-(3,5-dimethylphenyl)-2,6-dinitropyridin-3-amine

C13H12N4O4 — CID 2858742

IUPACN-(3,5-dimethylphenyl)-2,6-dinitropyridin-3-amine
SMILESCc1cc(C)cc(Nc2ccc([N+](=O)[O-])nc2[N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O4/c1-8-5-9(2)7-10(6-8)14-11-3-4-12(16(18)19)15-13(11)17(20)21/h3-7,14H,1-2H3
InChIKeyPAJDAHHFBQITKG-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.26
Rot. Bonds4

About N-(3,5-dimethylphenyl)-2,6-dinitropyridin-3-amine

N-(3,5-dimethylphenyl)-2,6-dinitropyridin-3-amine (PubChem CID 2858742) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2,6-dinitropyridin-3-amine.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2,6-dinitropyridin-3-amine
PubChem CID2858742
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC NameN-(3,5-dimethylphenyl)-2,6-dinitropyridin-3-amine
SMILESCc1cc(C)cc(Nc2ccc([N+](=O)[O-])nc2[N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O4/c1-8-5-9(2)7-10(6-8)14-11-3-4-12(16(18)19)15-13(11)17(20)21/h3-7,14H,1-2H3
InChIKeyPAJDAHHFBQITKG-UHFFFAOYSA-N
XLogP3.26
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2,6-dinitropyridin-3-amine?
The IUPAC name of N-(3,5-dimethylphenyl)-2,6-dinitropyridin-3-amine (CID 2858742) is N-(3,5-dimethylphenyl)-2,6-dinitropyridin-3-amine.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2,6-dinitropyridin-3-amine?
The canonical SMILES for N-(3,5-dimethylphenyl)-2,6-dinitropyridin-3-amine is Cc1cc(C)cc(Nc2ccc([N+](=O)[O-])nc2[N+](=O)[O-])c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2,6-dinitropyridin-3-amine?
The InChIKey is PAJDAHHFBQITKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-8-5-9(2)7-10(6-8)14-11-3-4-12(16(18)19)15-13(11)17(20)21/h3-7,14H,1-2H3.
What are the key properties of N-(3,5-dimethylphenyl)-2,6-dinitropyridin-3-amine?
N-(3,5-dimethylphenyl)-2,6-dinitropyridin-3-amine has a molecular weight of 288.26 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2,6-dinitropyridin-3-amine is sourced from PubChem (CID 2858742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).