1,2-dimethyl-4-nitrobenzene;ethane

C10H15NO2 — CID 90784792

IUPAC1,2-dimethyl-4-nitrobenzene;ethane
SMILESCC.Cc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C8H9NO2.C2H6/c1-6-3-4-8(9(10)11)5-7(6)2;1-2/h3-5H,1-2H3;1-2H3
InChIKeyUBKQYAXCKRDUNF-UHFFFAOYSA-N
MW181.23 g/mol
LogP3.24
Rot. Bonds1

About 1,2-dimethyl-4-nitrobenzene;ethane

1,2-dimethyl-4-nitrobenzene;ethane (PubChem CID 90784792) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1,2-dimethyl-4-nitrobenzene;ethane.

Molecular Properties

Compound Name1,2-dimethyl-4-nitrobenzene;ethane
PubChem CID90784792
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1,2-dimethyl-4-nitrobenzene;ethane
SMILESCC.Cc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C8H9NO2.C2H6/c1-6-3-4-8(9(10)11)5-7(6)2;1-2/h3-5H,1-2H3;1-2H3
InChIKeyUBKQYAXCKRDUNF-UHFFFAOYSA-N
XLogP3.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 53.24
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'}

Analyze 1,2-dimethyl-4-nitrobenzene;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174757863
CID 174757863
ethane;1-methyl-4-nitro-2-propan-2-ylbenzene
CID 143798410
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
1-(3-bromopropyl)-2-methyl-4-nitrobenzene
CID 118847726
3,4-dimethyl-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 22774279
2-methyl-4-nitrophenol;molecular nitrogen
CID 166479227
N,N-dihydroxy-2-methyl-5-nitroaniline
CID 87329382
1-ethynyl-2-methyl-4-nitrobenzene
CID 15775052
N-chloro-2-methyl-4-nitroaniline
CID 134879883
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-nitrobenzene;ethane?
The IUPAC name of 1,2-dimethyl-4-nitrobenzene;ethane (CID 90784792) is 1,2-dimethyl-4-nitrobenzene;ethane.
What is the SMILES notation for 1,2-dimethyl-4-nitrobenzene;ethane?
The canonical SMILES for 1,2-dimethyl-4-nitrobenzene;ethane is CC.Cc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 1,2-dimethyl-4-nitrobenzene;ethane?
The InChIKey is UBKQYAXCKRDUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C2H6/c1-6-3-4-8(9(10)11)5-7(6)2;1-2/h3-5H,1-2H3;1-2H3.
What are the key properties of 1,2-dimethyl-4-nitrobenzene;ethane?
1,2-dimethyl-4-nitrobenzene;ethane has a molecular weight of 181.23 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-nitrobenzene;ethane is sourced from PubChem (CID 90784792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).