2-(4-methylphenyl)-1,3,5-trinitrobenzene

C13H9N3O6 — CID 22342000

IUPAC2-(4-methylphenyl)-1,3,5-trinitrobenzene
SMILESCc1ccc(-c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H9N3O6/c1-8-2-4-9(5-3-8)13-11(15(19)20)6-10(14(17)18)7-12(13)16(21)22/h2-7H,1H3
InChIKeyFPNLDECTKFUSBJ-UHFFFAOYSA-N
MW303.23 g/mol
LogP3.39
Rot. Bonds4

About 2-(4-methylphenyl)-1,3,5-trinitrobenzene

2-(4-methylphenyl)-1,3,5-trinitrobenzene (PubChem CID 22342000) has the molecular formula C13H9N3O6 and a molecular weight of 303.23 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1,3,5-trinitrobenzene.

Molecular Properties

Compound Name2-(4-methylphenyl)-1,3,5-trinitrobenzene
PubChem CID22342000
Molecular FormulaC13H9N3O6
Molecular Weight303.23 g/mol
Exact Mass303.05
IUPAC Name2-(4-methylphenyl)-1,3,5-trinitrobenzene
SMILESCc1ccc(-c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H9N3O6/c1-8-2-4-9(5-3-8)13-11(15(19)20)6-10(14(17)18)7-12(13)16(21)22/h2-7H,1H3
InChIKeyFPNLDECTKFUSBJ-UHFFFAOYSA-N
XLogP3.39
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 53.39
H-Bond Donors ≤ 50
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

4-(2-methyl-4,6-dinitrophenyl)phenol
CID 174957574
2-methyl-1,3,5-trinitrobenzene
CID 87172748
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
4-methyl-2-(4-methylphenyl)-1-nitrobenzene
CID 57163038
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
4-methyl-1-nitro-2-tritiobenzene
CID 173416943
benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene
CID 88762858
1,5-bis(2,4,6-trinitrophenyl)naphthalene
CID 102507077
9-methyl-2,4,5,7-tetranitro-9H-fluorene
CID 88919207
N-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide
CID 3326846
3-methylpyridin-1-ium;2,4,6-trinitrophenolate
CID 121007043
7-methyl-1,3-dinitrodibenzo-p-dioxin
CID 134912899

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1,3,5-trinitrobenzene?
The IUPAC name of 2-(4-methylphenyl)-1,3,5-trinitrobenzene (CID 22342000) is 2-(4-methylphenyl)-1,3,5-trinitrobenzene.
What is the SMILES notation for 2-(4-methylphenyl)-1,3,5-trinitrobenzene?
The canonical SMILES for 2-(4-methylphenyl)-1,3,5-trinitrobenzene is Cc1ccc(-c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methylphenyl)-1,3,5-trinitrobenzene?
The InChIKey is FPNLDECTKFUSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O6/c1-8-2-4-9(5-3-8)13-11(15(19)20)6-10(14(17)18)7-12(13)16(21)22/h2-7H,1H3.
What are the key properties of 2-(4-methylphenyl)-1,3,5-trinitrobenzene?
2-(4-methylphenyl)-1,3,5-trinitrobenzene has a molecular weight of 303.23 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1,3,5-trinitrobenzene is sourced from PubChem (CID 22342000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).