1-methyl-2,4-dinitrobenzene

C7H6N2O4 — CID 8461

IUPAC1-methyl-2,4-dinitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3
InChIKeyRMBFBMJGBANMMK-UHFFFAOYSA-N
MW182.14 g/mol
LogP1.81
Rot. Bonds2

About 1-methyl-2,4-dinitrobenzene

1-methyl-2,4-dinitrobenzene (PubChem CID 8461) has the molecular formula C7H6N2O4 and a molecular weight of 182.14 g/mol. Its IUPAC name is 1-methyl-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-methyl-2,4-dinitrobenzene
PubChem CID8461
Molecular FormulaC7H6N2O4
Molecular Weight182.14 g/mol
Exact Mass182.03
IUPAC Name1-methyl-2,4-dinitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3
InChIKeyRMBFBMJGBANMMK-UHFFFAOYSA-N
XLogP1.81
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 51.81
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

2-Nitrotoluene
CID 6944
2,4,6-Trinitrotoluene
CID 8376
2-Amino-4,6-Dinitrotoluene
CID 37182
3-Nitrotoluene
CID 7422
1,3-Dinitrobenzene
CID 7452
4-Nitrotoluene
CID 7473
2,6-Dinitrotoluene
CID 11813
4-Amino-2,6-Dinitrotoluene
CID 29574
2-Methyl-5-Nitroaniline
CID 7444
2,3-Dinitrotoluene
CID 11761
3,4-Dinitrotoluene
CID 11883
4-Methyl-3-nitroaniline
CID 8390

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,4-dinitrobenzene?
The IUPAC name of 1-methyl-2,4-dinitrobenzene (CID 8461) is 1-methyl-2,4-dinitrobenzene.
What is the SMILES notation for 1-methyl-2,4-dinitrobenzene?
The canonical SMILES for 1-methyl-2,4-dinitrobenzene is Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2,4-dinitrobenzene?
The InChIKey is RMBFBMJGBANMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3.
What are the key properties of 1-methyl-2,4-dinitrobenzene?
1-methyl-2,4-dinitrobenzene has a molecular weight of 182.14 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,4-dinitrobenzene is sourced from PubChem (CID 8461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).