2,5-dimethyl-4-nitroaniline

C8H10N2O2 — CID 18963

IUPAC2,5-dimethyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(C)cc1N
InChIInChI=1S/C8H10N2O2/c1-5-4-8(10(11)12)6(2)3-7(5)9/h3-4H,9H2,1-2H3
InChIKeyPJAGNJQUIUEGKP-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.79
Rot. Bonds1

About 2,5-dimethyl-4-nitroaniline

2,5-dimethyl-4-nitroaniline (PubChem CID 18963) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2,5-dimethyl-4-nitroaniline.

Molecular Properties

Compound Name2,5-dimethyl-4-nitroaniline
PubChem CID18963
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name2,5-dimethyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(C)cc1N
InChIInChI=1S/C8H10N2O2/c1-5-4-8(10(11)12)6(2)3-7(5)9/h3-4H,9H2,1-2H3
InChIKeyPJAGNJQUIUEGKP-UHFFFAOYSA-N
XLogP1.79
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2,5-dimethyl-4-nitroaniline?
The IUPAC name of 2,5-dimethyl-4-nitroaniline (CID 18963) is 2,5-dimethyl-4-nitroaniline.
What is the SMILES notation for 2,5-dimethyl-4-nitroaniline?
The canonical SMILES for 2,5-dimethyl-4-nitroaniline is Cc1cc([N+](=O)[O-])c(C)cc1N.
What is the InChIKey of 2,5-dimethyl-4-nitroaniline?
The InChIKey is PJAGNJQUIUEGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-5-4-8(10(11)12)6(2)3-7(5)9/h3-4H,9H2,1-2H3.
What are the key properties of 2,5-dimethyl-4-nitroaniline?
2,5-dimethyl-4-nitroaniline has a molecular weight of 166.18 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-nitroaniline is sourced from PubChem (CID 18963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).