2,4-dimethyl-1-nitrobenzene

C8H9NO2 — CID 6991

IUPAC2,4-dimethyl-1-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3
InChIKeyBBUPBICWUURTNP-UHFFFAOYSA-N
MW151.16 g/mol
LogP2.21
Rot. Bonds1

About 2,4-dimethyl-1-nitrobenzene

2,4-dimethyl-1-nitrobenzene (PubChem CID 6991) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 2,4-dimethyl-1-nitrobenzene.

Molecular Properties

Compound Name2,4-dimethyl-1-nitrobenzene
PubChem CID6991
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name2,4-dimethyl-1-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3
InChIKeyBBUPBICWUURTNP-UHFFFAOYSA-N
XLogP2.21
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-nitrobenzene?
The IUPAC name of 2,4-dimethyl-1-nitrobenzene (CID 6991) is 2,4-dimethyl-1-nitrobenzene.
What is the SMILES notation for 2,4-dimethyl-1-nitrobenzene?
The canonical SMILES for 2,4-dimethyl-1-nitrobenzene is Cc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 2,4-dimethyl-1-nitrobenzene?
The InChIKey is BBUPBICWUURTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3.
What are the key properties of 2,4-dimethyl-1-nitrobenzene?
2,4-dimethyl-1-nitrobenzene has a molecular weight of 151.16 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-nitrobenzene is sourced from PubChem (CID 6991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).