1-methyl-4-(2-methyl-3-nitropropyl)benzene

C11H15NO2 — CID 143236212

IUPAC1-methyl-4-(2-methyl-3-nitropropyl)benzene
SMILESCc1ccc(CC(C)C[N+](=O)[O-])cc1
InChIInChI=1S/C11H15NO2/c1-9-3-5-11(6-4-9)7-10(2)8-12(13)14/h3-6,10H,7-8H2,1-2H3
InChIKeyKNRQLILIKRRKMO-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.45
Rot. Bonds4

About 1-methyl-4-(2-methyl-3-nitropropyl)benzene

1-methyl-4-(2-methyl-3-nitropropyl)benzene (PubChem CID 143236212) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-methyl-4-(2-methyl-3-nitropropyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(2-methyl-3-nitropropyl)benzene
PubChem CID143236212
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1-methyl-4-(2-methyl-3-nitropropyl)benzene
SMILESCc1ccc(CC(C)C[N+](=O)[O-])cc1
InChIInChI=1S/C11H15NO2/c1-9-3-5-11(6-4-9)7-10(2)8-12(13)14/h3-6,10H,7-8H2,1-2H3
InChIKeyKNRQLILIKRRKMO-UHFFFAOYSA-N
XLogP2.45
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.45
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

1-methyl-4-(2-nitrobutyl)benzene
CID 101125729
1-methyl-4-[(2R)-2-methylbutyl]benzene
CID 59123946
formaldehyde;1-methyl-4-(2-methylbutyl)benzene
CID 143236225
1-(1,3-dinitrobutan-2-yl)-4-methylbenzene
CID 102516673
(2R)-2-methyl-3-(4-methylphenyl)propan-1-ol
CID 59708463
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
1-(2-methylpropyl)-4-(nitromethyl)benzene
CID 139904795
ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate
CID 129405127
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
N-tert-butyl-3-methyl-4-(4-methylphenyl)butan-1-amine
CID 81018614
1-[bromo(nitro)methyl]-4-methylbenzene
CID 13168140

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methyl-3-nitropropyl)benzene?
The IUPAC name of 1-methyl-4-(2-methyl-3-nitropropyl)benzene (CID 143236212) is 1-methyl-4-(2-methyl-3-nitropropyl)benzene.
What is the SMILES notation for 1-methyl-4-(2-methyl-3-nitropropyl)benzene?
The canonical SMILES for 1-methyl-4-(2-methyl-3-nitropropyl)benzene is Cc1ccc(CC(C)C[N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-4-(2-methyl-3-nitropropyl)benzene?
The InChIKey is KNRQLILIKRRKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-9-3-5-11(6-4-9)7-10(2)8-12(13)14/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 1-methyl-4-(2-methyl-3-nitropropyl)benzene?
1-methyl-4-(2-methyl-3-nitropropyl)benzene has a molecular weight of 193.25 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methyl-3-nitropropyl)benzene is sourced from PubChem (CID 143236212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).