1-bromo-2-methyl-4-(2-methyl-1-nitropropan-2-yl)benzene

C11H14BrNO2 — CID 135351121

IUPAC1-bromo-2-methyl-4-(2-methyl-1-nitropropan-2-yl)benzene
SMILESCc1cc(C(C)(C)C[N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H14BrNO2/c1-8-6-9(4-5-10(8)12)11(2,3)7-13(14)15/h4-6H,7H2,1-3H3
InChIKeyNQGOBRWORFCVRX-UHFFFAOYSA-N
MW272.14 g/mol
LogP3.31
Rot. Bonds3

About 1-bromo-2-methyl-4-(2-methyl-1-nitropropan-2-yl)benzene

1-bromo-2-methyl-4-(2-methyl-1-nitropropan-2-yl)benzene (PubChem CID 135351121) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 1-bromo-2-methyl-4-(2-methyl-1-nitropropan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-2-methyl-4-(2-methyl-1-nitropropan-2-yl)benzene
PubChem CID135351121
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name1-bromo-2-methyl-4-(2-methyl-1-nitropropan-2-yl)benzene
SMILESCc1cc(C(C)(C)C[N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H14BrNO2/c1-8-6-9(4-5-10(8)12)11(2,3)7-13(14)15/h4-6H,7H2,1-3H3
InChIKeyNQGOBRWORFCVRX-UHFFFAOYSA-N
XLogP3.31
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-4-(2-methyl-1-nitropropan-2-yl)benzene?
The IUPAC name of 1-bromo-2-methyl-4-(2-methyl-1-nitropropan-2-yl)benzene (CID 135351121) is 1-bromo-2-methyl-4-(2-methyl-1-nitropropan-2-yl)benzene.
What is the SMILES notation for 1-bromo-2-methyl-4-(2-methyl-1-nitropropan-2-yl)benzene?
The canonical SMILES for 1-bromo-2-methyl-4-(2-methyl-1-nitropropan-2-yl)benzene is Cc1cc(C(C)(C)C[N+](=O)[O-])ccc1Br.
What is the InChIKey of 1-bromo-2-methyl-4-(2-methyl-1-nitropropan-2-yl)benzene?
The InChIKey is NQGOBRWORFCVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-8-6-9(4-5-10(8)12)11(2,3)7-13(14)15/h4-6H,7H2,1-3H3.
What are the key properties of 1-bromo-2-methyl-4-(2-methyl-1-nitropropan-2-yl)benzene?
1-bromo-2-methyl-4-(2-methyl-1-nitropropan-2-yl)benzene has a molecular weight of 272.14 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-4-(2-methyl-1-nitropropan-2-yl)benzene is sourced from PubChem (CID 135351121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).