[(2R)-1-nitropropan-2-yl]benzene

C9H11NO2 — CID 11355676

IUPAC[(2R)-1-nitropropan-2-yl]benzene
SMILESC[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C9H11NO2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/t8-/m0/s1
InChIKeyPMVHHMCQCDZQCK-QMMMGPOBSA-N
MW165.19 g/mol
LogP2.07
Rot. Bonds3

About [(2R)-1-nitropropan-2-yl]benzene

[(2R)-1-nitropropan-2-yl]benzene (PubChem CID 11355676) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is [(2R)-1-nitropropan-2-yl]benzene.

Molecular Properties

Compound Name[(2R)-1-nitropropan-2-yl]benzene
PubChem CID11355676
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name[(2R)-1-nitropropan-2-yl]benzene
SMILESC[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C9H11NO2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/t8-/m0/s1
InChIKeyPMVHHMCQCDZQCK-QMMMGPOBSA-N
XLogP2.07
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 52.07
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 [(2R)-1-nitropropan-2-yl]benzene?
The IUPAC name of [(2R)-1-nitropropan-2-yl]benzene (CID 11355676) is [(2R)-1-nitropropan-2-yl]benzene.
What is the SMILES notation for [(2R)-1-nitropropan-2-yl]benzene?
The canonical SMILES for [(2R)-1-nitropropan-2-yl]benzene is C[C@@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [(2R)-1-nitropropan-2-yl]benzene?
The InChIKey is PMVHHMCQCDZQCK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11NO2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/t8-/m0/s1.
What are the key properties of [(2R)-1-nitropropan-2-yl]benzene?
[(2R)-1-nitropropan-2-yl]benzene has a molecular weight of 165.19 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-nitropropan-2-yl]benzene is sourced from PubChem (CID 11355676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).