1-methyl-4-nitrobenzene

C7H7NO2 — CID 7473

IUPAC1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
InChIKeyZPTVNYMJQHSSEA-UHFFFAOYSA-N
MW137.14 g/mol
LogP1.90
Rot. Bonds1

About 1-methyl-4-nitrobenzene

1-methyl-4-nitrobenzene (PubChem CID 7473) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 1-methyl-4-nitrobenzene.

Molecular Properties

Compound Name1-methyl-4-nitrobenzene
PubChem CID7473
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
InChIKeyZPTVNYMJQHSSEA-UHFFFAOYSA-N
XLogP1.90
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 51.90
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 1-methyl-4-nitrobenzene?
The IUPAC name of 1-methyl-4-nitrobenzene (CID 7473) is 1-methyl-4-nitrobenzene.
What is the SMILES notation for 1-methyl-4-nitrobenzene?
The canonical SMILES for 1-methyl-4-nitrobenzene is Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-4-nitrobenzene?
The InChIKey is ZPTVNYMJQHSSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3.
What are the key properties of 1-methyl-4-nitrobenzene?
1-methyl-4-nitrobenzene has a molecular weight of 137.14 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitrobenzene is sourced from PubChem (CID 7473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).