2,4,5-trimethyl-3-nitroaniline

C9H12N2O2 — CID 826113

IUPAC2,4,5-trimethyl-3-nitroaniline
SMILESCc1cc(N)c(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C9H12N2O2/c1-5-4-8(10)7(3)9(6(5)2)11(12)13/h4H,10H2,1-3H3
InChIKeyJBAZTQHUQJNKTJ-UHFFFAOYSA-N
MW180.21 g/mol
LogP2.10
Rot. Bonds1

About 2,4,5-trimethyl-3-nitroaniline

2,4,5-trimethyl-3-nitroaniline (PubChem CID 826113) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2,4,5-trimethyl-3-nitroaniline.

Molecular Properties

Compound Name2,4,5-trimethyl-3-nitroaniline
PubChem CID826113
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2,4,5-trimethyl-3-nitroaniline
SMILESCc1cc(N)c(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C9H12N2O2/c1-5-4-8(10)7(3)9(6(5)2)11(12)13/h4H,10H2,1-3H3
InChIKeyJBAZTQHUQJNKTJ-UHFFFAOYSA-N
XLogP2.10
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 52.10
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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Related Compounds

2-bromo-3,5-dimethyl-4-nitroaniline
CID 139035534
1-ethynyl-2,4,5-trimethyl-3-nitrobenzene
CID 71417559
1-(2,4,5-trimethyl-3-nitrophenyl)ethanone
CID 14907163
4-methyl-3-nitrobenzene-1,2-diamine
CID 3639343
methyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate
CID 90380260
1,3-dichloro-4,5-dimethyl-2-nitrobenzene
CID 20726985
2-(2,4,5-trimethyl-3-nitrophenyl)benzamide
CID 175308827
1-(3-amino-5-methyl-4-nitrophenyl)ethanone
CID 171023644
1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone
CID 53435342
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
3-chloro-5-methyl-4-nitroaniline
CID 130951026
3-methyl-6-nitrobenzene-1,2-diamine
CID 54544550

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-3-nitroaniline?
The IUPAC name of 2,4,5-trimethyl-3-nitroaniline (CID 826113) is 2,4,5-trimethyl-3-nitroaniline.
What is the SMILES notation for 2,4,5-trimethyl-3-nitroaniline?
The canonical SMILES for 2,4,5-trimethyl-3-nitroaniline is Cc1cc(N)c(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 2,4,5-trimethyl-3-nitroaniline?
The InChIKey is JBAZTQHUQJNKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-5-4-8(10)7(3)9(6(5)2)11(12)13/h4H,10H2,1-3H3.
What are the key properties of 2,4,5-trimethyl-3-nitroaniline?
2,4,5-trimethyl-3-nitroaniline has a molecular weight of 180.21 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-3-nitroaniline is sourced from PubChem (CID 826113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).