1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene

C20H28N2O5 — CID 174567098

IUPAC1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene
SMILESCC(C)OC(C)C.Cc1ccccc1C.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H10.C6H4N2O4.C6H14O/c1-7-5-3-4-6-8(7)2;9-7(10)5-2-1-3-6(4-5)8(11)12;1-5(2)7-6(3)4/h3-6H,1-2H3;1-4H;5-6H,1-4H3
InChIKeyZKXDERURTAPGCJ-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.63
Rot. Bonds4

About 1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene

1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene (PubChem CID 174567098) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene.

Molecular Properties

Compound Name1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene
PubChem CID174567098
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene
SMILESCC(C)OC(C)C.Cc1ccccc1C.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H10.C6H4N2O4.C6H14O/c1-7-5-3-4-6-8(7)2;9-7(10)5-2-1-3-6(4-5)8(11)12;1-5(2)7-6(3)4/h3-6H,1-2H3;1-4H;5-6H,1-4H3
InChIKeyZKXDERURTAPGCJ-UHFFFAOYSA-N
XLogP5.63
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.63
H-Bond Donors ≤ 50
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'}

Analyze 1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-methyl-3-nitrobenzene
CID 7422
N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 51149229
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858
(Z)-1-(2-methylphenyl)-N-[(1S)-1-(3-nitrophenyl)ethoxy]methanimine
CID 9354560
N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide
CID 94623549

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene?
The IUPAC name of 1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene (CID 174567098) is 1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene.
What is the SMILES notation for 1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene?
The canonical SMILES for 1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene is CC(C)OC(C)C.Cc1ccccc1C.O=[N+]([O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene?
The InChIKey is ZKXDERURTAPGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C6H4N2O4.C6H14O/c1-7-5-3-4-6-8(7)2;9-7(10)5-2-1-3-6(4-5)8(11)12;1-5(2)7-6(3)4/h3-6H,1-2H3;1-4H;5-6H,1-4H3.
What are the key properties of 1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene?
1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene has a molecular weight of 376.45 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrobenzene;2-propan-2-yloxypropane;1,2-xylene is sourced from PubChem (CID 174567098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).