N-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine

C15H16N4O4 — CID 87349158

IUPACN-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine
SMILESCC(C)(C)c1ccc(Nc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16N4O4/c1-15(2,3)10-4-6-11(7-5-10)17-14-13(19(22)23)8-12(9-16-14)18(20)21/h4-9H,1-3H3,(H,16,17)
InChIKeyUADSCWUSCFSULJ-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.94
Rot. Bonds4

About N-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine

N-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine (PubChem CID 87349158) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine
PubChem CID87349158
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC NameN-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine
SMILESCC(C)(C)c1ccc(Nc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16N4O4/c1-15(2,3)10-4-6-11(7-5-10)17-14-13(19(22)23)8-12(9-16-14)18(20)21/h4-9H,1-3H3,(H,16,17)
InChIKeyUADSCWUSCFSULJ-UHFFFAOYSA-N
XLogP3.94
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.94
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-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine
CID 2858015
N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine
CID 21329304
4-N-(5-methyl-3-nitro-2-pyridinyl)benzene-1,4-diamine
CID 66279805
5-bromo-N-(4-bromophenyl)-3-nitropyridin-2-amine
CID 63462190
N-(2-chlorophenyl)-3,5-dinitropyridin-2-amine
CID 2837278
3,5-dinitro-N-propan-2-ylpyridin-2-amine
CID 162519856
N-(5-chloro-2-pyridinyl)-3,5-dinitropyridin-2-amine
CID 3097917
1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507780
N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline
CID 106493911
4-[(5-chloro-3-nitro-2-pyridinyl)amino]phenol
CID 70584439
methyl 2-[(3,5-dinitro-2-pyridinyl)amino]benzoate
CID 4229234
5-bromo-N-(4-methoxyphenyl)-3-nitropyridin-2-amine
CID 61375081

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine?
The IUPAC name of N-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine (CID 87349158) is N-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine is CC(C)(C)c1ccc(Nc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine?
The InChIKey is UADSCWUSCFSULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-15(2,3)10-4-6-11(7-5-10)17-14-13(19(22)23)8-12(9-16-14)18(20)21/h4-9H,1-3H3,(H,16,17).
What are the key properties of N-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine?
N-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine has a molecular weight of 316.32 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine is sourced from PubChem (CID 87349158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).