N,2,6-trimethyl-3-nitroaniline

C9H12N2O2 — CID 126991962

IUPACN,2,6-trimethyl-3-nitroaniline
SMILESCNc1c(C)ccc([N+](=O)[O-])c1C
InChIInChI=1S/C9H12N2O2/c1-6-4-5-8(11(12)13)7(2)9(6)10-3/h4-5,10H,1-3H3
InChIKeyZXHGWASHDSXKDM-UHFFFAOYSA-N
MW180.21 g/mol
LogP2.25
Rot. Bonds2

About N,2,6-trimethyl-3-nitroaniline

N,2,6-trimethyl-3-nitroaniline (PubChem CID 126991962) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is N,2,6-trimethyl-3-nitroaniline.

Molecular Properties

Compound NameN,2,6-trimethyl-3-nitroaniline
PubChem CID126991962
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC NameN,2,6-trimethyl-3-nitroaniline
SMILESCNc1c(C)ccc([N+](=O)[O-])c1C
InChIInChI=1S/C9H12N2O2/c1-6-4-5-8(11(12)13)7(2)9(6)10-3/h4-5,10H,1-3H3
InChIKeyZXHGWASHDSXKDM-UHFFFAOYSA-N
XLogP2.25
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-fluoro-N,6-dimethyl-2-nitroaniline
CID 130936724
3-methyl-6-nitrobenzene-1,2-diol
CID 45121162
N,2,4-trimethyl-6-nitroaniline
CID 10583519
2,6-dimethyl-3-nitrobenzamide
CID 118992531
2-(dimethoxymethyl)-1,3-dimethyl-4-nitrobenzene
CID 58374304
3-methyl-6-nitrobenzene-1,2-diamine
CID 54544550
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene
CID 135743542
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
N-bromo-2-methyl-6-nitroaniline
CID 140553007
4-methyl-3-nitrophenol
CID 16271
1-(2,6-dimethyl-3-nitrophenyl)-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
CID 71857749

Frequently Asked Questions

What is the IUPAC name of N,2,6-trimethyl-3-nitroaniline?
The IUPAC name of N,2,6-trimethyl-3-nitroaniline (CID 126991962) is N,2,6-trimethyl-3-nitroaniline.
What is the SMILES notation for N,2,6-trimethyl-3-nitroaniline?
The canonical SMILES for N,2,6-trimethyl-3-nitroaniline is CNc1c(C)ccc([N+](=O)[O-])c1C.
What is the InChIKey of N,2,6-trimethyl-3-nitroaniline?
The InChIKey is ZXHGWASHDSXKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6-4-5-8(11(12)13)7(2)9(6)10-3/h4-5,10H,1-3H3.
What are the key properties of N,2,6-trimethyl-3-nitroaniline?
N,2,6-trimethyl-3-nitroaniline has a molecular weight of 180.21 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,6-trimethyl-3-nitroaniline is sourced from PubChem (CID 126991962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).