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

C13H12N4O4 — CID 2858015

IUPACN-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine
SMILESCc1cc(C)cc(Nc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O4/c1-8-3-9(2)5-10(4-8)15-13-12(17(20)21)6-11(7-14-13)16(18)19/h3-7H,1-2H3,(H,14,15)
InChIKeyVFBFWGLJUSYCOF-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.26
Rot. Bonds4

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

N-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine (PubChem CID 2858015) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine
PubChem CID2858015
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC NameN-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine
SMILESCc1cc(C)cc(Nc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O4/c1-8-3-9(2)5-10(4-8)15-13-12(17(20)21)6-11(7-14-13)16(18)19/h3-7H,1-2H3,(H,14,15)
InChIKeyVFBFWGLJUSYCOF-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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Related Compounds

N-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine
CID 87349158
6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid
CID 107584155
6-(3-fluoro-5-methylanilino)-5-nitropyridine-3-carboxylic acid
CID 81446916
3,5-dinitro-N-propan-2-ylpyridin-2-amine
CID 162519856
4-N-(5-methyl-3-nitro-2-pyridinyl)benzene-1,4-diamine
CID 66279805
N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine
CID 21329304
N-(2-chlorophenyl)-3,5-dinitropyridin-2-amine
CID 2837278
3,5-dinitro-N-(2H-tetrazol-5-yl)pyridin-2-amine
CID 175584843
N-(5-chloro-2-pyridinyl)-3,5-dinitropyridin-2-amine
CID 3097917
5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine
CID 63462334
methyl 2-[(3,5-dinitro-2-pyridinyl)amino]benzoate
CID 4229234
5-bromo-N-(4-bromophenyl)-3-nitropyridin-2-amine
CID 63462190

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine?
The IUPAC name of N-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine (CID 2858015) is N-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine.
What is the SMILES notation for N-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine?
The canonical SMILES for N-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine is Cc1cc(C)cc(Nc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine?
The InChIKey is VFBFWGLJUSYCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-8-3-9(2)5-10(4-8)15-13-12(17(20)21)6-11(7-14-13)16(18)19/h3-7H,1-2H3,(H,14,15).
What are the key properties of N-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine?
N-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-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)-3,5-dinitropyridin-2-amine is sourced from PubChem (CID 2858015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).