(2-methyl-2-nitropropyl)benzene

C10H13NO2 — CID 3080778

IUPAC(2-methyl-2-nitropropyl)benzene
SMILESCC(C)(Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H13NO2/c1-10(2,11(12)13)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyOJTKLJUNTHGXRY-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.28
Rot. Bonds3

About (2-methyl-2-nitropropyl)benzene

(2-methyl-2-nitropropyl)benzene (PubChem CID 3080778) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (2-methyl-2-nitropropyl)benzene.

Molecular Properties

Compound Name(2-methyl-2-nitropropyl)benzene
PubChem CID3080778
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(2-methyl-2-nitropropyl)benzene
SMILESCC(C)(Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H13NO2/c1-10(2,11(12)13)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyOJTKLJUNTHGXRY-UHFFFAOYSA-N
XLogP2.28
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.28
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 (2-methyl-2-nitropropyl)benzene?
The IUPAC name of (2-methyl-2-nitropropyl)benzene (CID 3080778) is (2-methyl-2-nitropropyl)benzene.
What is the SMILES notation for (2-methyl-2-nitropropyl)benzene?
The canonical SMILES for (2-methyl-2-nitropropyl)benzene is CC(C)(Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of (2-methyl-2-nitropropyl)benzene?
The InChIKey is OJTKLJUNTHGXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-10(2,11(12)13)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of (2-methyl-2-nitropropyl)benzene?
(2-methyl-2-nitropropyl)benzene has a molecular weight of 179.22 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-nitropropyl)benzene is sourced from PubChem (CID 3080778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).