1,4-dimethyl-2-nitrobenzene

C16H18N2O4 — CID 20849377

IUPAC1,4-dimethyl-2-nitrobenzene
SMILESCc1ccc(C)c([N+](=O)[O-])c1.Cc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/2C8H9NO2/c2*1-6-3-4-7(2)8(5-6)9(10)11/h2*3-5H,1-2H3
InChIKeyPUUDTOHNQXUDEY-UHFFFAOYSA-N
MW302.33 g/mol
LogP4.42
Rot. Bonds2

About 1,4-dimethyl-2-nitrobenzene

1,4-dimethyl-2-nitrobenzene (PubChem CID 20849377) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1,4-dimethyl-2-nitrobenzene.

Molecular Properties

Compound Name1,4-dimethyl-2-nitrobenzene
PubChem CID20849377
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1,4-dimethyl-2-nitrobenzene
SMILESCc1ccc(C)c([N+](=O)[O-])c1.Cc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/2C8H9NO2/c2*1-6-3-4-7(2)8(5-6)9(10)11/h2*3-5H,1-2H3
InChIKeyPUUDTOHNQXUDEY-UHFFFAOYSA-N
XLogP4.42
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 54.42
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

1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene
CID 90772529
4-methyl-2-nitrophenolate
CID 6989903
4-methyl-3-nitrophenol
CID 16271
sodium 4-methyl-2-nitrophenolate
CID 12989561
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
(2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone
CID 886134
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
(R)-(4-methyl-3-nitrophenyl)-(4-methylphenyl)methanol
CID 100803998
sodium;4-bromo-1-methyl-2-nitrobenzene;hydride
CID 174661083
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
1-methyl-2-nitro-4-(nitromethyl)benzene
CID 14871716

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-nitrobenzene?
The IUPAC name of 1,4-dimethyl-2-nitrobenzene (CID 20849377) is 1,4-dimethyl-2-nitrobenzene.
What is the SMILES notation for 1,4-dimethyl-2-nitrobenzene?
The canonical SMILES for 1,4-dimethyl-2-nitrobenzene is Cc1ccc(C)c([N+](=O)[O-])c1.Cc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1,4-dimethyl-2-nitrobenzene?
The InChIKey is PUUDTOHNQXUDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H9NO2/c2*1-6-3-4-7(2)8(5-6)9(10)11/h2*3-5H,1-2H3.
What are the key properties of 1,4-dimethyl-2-nitrobenzene?
1,4-dimethyl-2-nitrobenzene has a molecular weight of 302.33 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-nitrobenzene is sourced from PubChem (CID 20849377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).