2,3,4-tris(2-methylbutan-2-yl)-1,5-dinitrobenzene

C21H34N2O4 — CID 87746605

IUPAC2,3,4-tris(2-methylbutan-2-yl)-1,5-dinitrobenzene
SMILESCCC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(C(C)(C)CC)c1C(C)(C)CC
InChIInChI=1S/C21H34N2O4/c1-10-19(4,5)16-14(22(24)25)13-15(23(26)27)17(20(6,7)11-2)18(16)21(8,9)12-3/h13H,10-12H2,1-9H3
InChIKeyDJIFZIXDQPDJNS-UHFFFAOYSA-N
MW378.51 g/mol
LogP6.57
Rot. Bonds8

About 2,3,4-tris(2-methylbutan-2-yl)-1,5-dinitrobenzene

2,3,4-tris(2-methylbutan-2-yl)-1,5-dinitrobenzene (PubChem CID 87746605) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is 2,3,4-tris(2-methylbutan-2-yl)-1,5-dinitrobenzene.

Molecular Properties

Compound Name2,3,4-tris(2-methylbutan-2-yl)-1,5-dinitrobenzene
PubChem CID87746605
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name2,3,4-tris(2-methylbutan-2-yl)-1,5-dinitrobenzene
SMILESCCC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(C(C)(C)CC)c1C(C)(C)CC
InChIInChI=1S/C21H34N2O4/c1-10-19(4,5)16-14(22(24)25)13-15(23(26)27)17(20(6,7)11-2)18(16)21(8,9)12-3/h13H,10-12H2,1-9H3
InChIKeyDJIFZIXDQPDJNS-UHFFFAOYSA-N
XLogP6.57
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol
CID 139610575
1,5-ditert-butyl-2-ethyl-4-nitrobenzene
CID 150690637
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
CID 106494493
4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline
CID 115763646
4-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 63958971
3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 103594366
2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid
CID 67439679
5-fluoro-N-(3-methylpentan-3-yl)-2-nitroaniline
CID 114174355
4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 18207680
2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(2-methylbutan-2-yl)-1,5-dinitrobenzene?
The IUPAC name of 2,3,4-tris(2-methylbutan-2-yl)-1,5-dinitrobenzene (CID 87746605) is 2,3,4-tris(2-methylbutan-2-yl)-1,5-dinitrobenzene.
What is the SMILES notation for 2,3,4-tris(2-methylbutan-2-yl)-1,5-dinitrobenzene?
The canonical SMILES for 2,3,4-tris(2-methylbutan-2-yl)-1,5-dinitrobenzene is CCC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(C(C)(C)CC)c1C(C)(C)CC.
What is the InChIKey of 2,3,4-tris(2-methylbutan-2-yl)-1,5-dinitrobenzene?
The InChIKey is DJIFZIXDQPDJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-10-19(4,5)16-14(22(24)25)13-15(23(26)27)17(20(6,7)11-2)18(16)21(8,9)12-3/h13H,10-12H2,1-9H3.
What are the key properties of 2,3,4-tris(2-methylbutan-2-yl)-1,5-dinitrobenzene?
2,3,4-tris(2-methylbutan-2-yl)-1,5-dinitrobenzene has a molecular weight of 378.51 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris(2-methylbutan-2-yl)-1,5-dinitrobenzene is sourced from PubChem (CID 87746605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).