1,3-dimethyl-5-nitro-2-propan-2-ylbenzene

C11H15NO2 — CID 58451641

IUPAC1,3-dimethyl-5-nitro-2-propan-2-ylbenzene
SMILESCc1cc([N+](=O)[O-])cc(C)c1C(C)C
InChIInChI=1S/C11H15NO2/c1-7(2)11-8(3)5-10(12(13)14)6-9(11)4/h5-7H,1-4H3
InChIKeyHIGOCPYHMJURAJ-UHFFFAOYSA-N
MW193.25 g/mol
LogP3.34
Rot. Bonds2

About 1,3-dimethyl-5-nitro-2-propan-2-ylbenzene

1,3-dimethyl-5-nitro-2-propan-2-ylbenzene (PubChem CID 58451641) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1,3-dimethyl-5-nitro-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-5-nitro-2-propan-2-ylbenzene
PubChem CID58451641
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1,3-dimethyl-5-nitro-2-propan-2-ylbenzene
SMILESCc1cc([N+](=O)[O-])cc(C)c1C(C)C
InChIInChI=1S/C11H15NO2/c1-7(2)11-8(3)5-10(12(13)14)6-9(11)4/h5-7H,1-4H3
InChIKeyHIGOCPYHMJURAJ-UHFFFAOYSA-N
XLogP3.34
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 53.34
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 1,3-dimethyl-5-nitro-2-propan-2-ylbenzene 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

2,6-dimethyl-4-nitrophenolate
CID 6993803
ethane;1-methyl-4-nitro-2-propan-2-ylbenzene
CID 143798410
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
2,6-dimethyl-4-nitrophenol;ethane;methane
CID 143297334
(1R)-1-(2-fluoro-3-methyl-5-nitrophenyl)ethanamine
CID 159158940
(2,6-dimethyl-4-nitrophenyl)boronic acid
CID 130120841
2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene
CID 97184321
2-chloro-6-methyl-4-nitrobenzenethiol
CID 119001206
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
2-methyl-4-nitrophenol;molecular nitrogen
CID 166479227
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
CID 88964811
CID 88964811

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-nitro-2-propan-2-ylbenzene?
The IUPAC name of 1,3-dimethyl-5-nitro-2-propan-2-ylbenzene (CID 58451641) is 1,3-dimethyl-5-nitro-2-propan-2-ylbenzene.
What is the SMILES notation for 1,3-dimethyl-5-nitro-2-propan-2-ylbenzene?
The canonical SMILES for 1,3-dimethyl-5-nitro-2-propan-2-ylbenzene is Cc1cc([N+](=O)[O-])cc(C)c1C(C)C.
What is the InChIKey of 1,3-dimethyl-5-nitro-2-propan-2-ylbenzene?
The InChIKey is HIGOCPYHMJURAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-7(2)11-8(3)5-10(12(13)14)6-9(11)4/h5-7H,1-4H3.
What are the key properties of 1,3-dimethyl-5-nitro-2-propan-2-ylbenzene?
1,3-dimethyl-5-nitro-2-propan-2-ylbenzene has a molecular weight of 193.25 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-nitro-2-propan-2-ylbenzene is sourced from PubChem (CID 58451641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).