1,2-dimethyl-4-nitro-5-propan-2-ylbenzene

C11H15NO2 — CID 20588165

IUPAC1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
SMILESCc1cc(C(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C11H15NO2/c1-7(2)10-5-8(3)9(4)6-11(10)12(13)14/h5-7H,1-4H3
InChIKeyTXZNEJHQAIKBSU-UHFFFAOYSA-N
MW193.25 g/mol
LogP3.34
Rot. Bonds2

About 1,2-dimethyl-4-nitro-5-propan-2-ylbenzene

1,2-dimethyl-4-nitro-5-propan-2-ylbenzene (PubChem CID 20588165) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1,2-dimethyl-4-nitro-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
PubChem CID20588165
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
SMILESCc1cc(C(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C11H15NO2/c1-7(2)10-5-8(3)9(4)6-11(10)12(13)14/h5-7H,1-4H3
InChIKeyTXZNEJHQAIKBSU-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'}

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Related Compounds

4-nitro-2,5-di(propan-2-yl)aniline
CID 21491970
2-(4,5-dimethyl-2-nitrophenyl)-2-hydroxyacetic acid
CID 118806557
5-methyl-4-nitro-2-propan-2-ylphenol
CID 713200
(2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid
CID 155689872
4-tert-butyl-1-nitro-2-propan-2-ylbenzene
CID 167337467
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
1-(4,5-dimethyl-2-nitrophenyl)ethyl N-[bis(dimethylamino)methylidene]carbamate
CID 159668176
(2-fluoro-4-nitro-5-propan-2-ylphenyl)-methylidene-λ3-iodane
CID 163764010
1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene
CID 118805368
3-nitro-4-propan-2-ylbenzenesulfonate
CID 58734670
3-methyl-6-nitro-2,4-di(propan-2-yl)phenol
CID 23403382
4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131860998

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-nitro-5-propan-2-ylbenzene?
The IUPAC name of 1,2-dimethyl-4-nitro-5-propan-2-ylbenzene (CID 20588165) is 1,2-dimethyl-4-nitro-5-propan-2-ylbenzene.
What is the SMILES notation for 1,2-dimethyl-4-nitro-5-propan-2-ylbenzene?
The canonical SMILES for 1,2-dimethyl-4-nitro-5-propan-2-ylbenzene is Cc1cc(C(C)C)c([N+](=O)[O-])cc1C.
What is the InChIKey of 1,2-dimethyl-4-nitro-5-propan-2-ylbenzene?
The InChIKey is TXZNEJHQAIKBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-7(2)10-5-8(3)9(4)6-11(10)12(13)14/h5-7H,1-4H3.
What are the key properties of 1,2-dimethyl-4-nitro-5-propan-2-ylbenzene?
1,2-dimethyl-4-nitro-5-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 1,2-dimethyl-4-nitro-5-propan-2-ylbenzene is sourced from PubChem (CID 20588165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).