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

C10H13NO3 — CID 134994158

IUPAC[(2R)-1-nitropropan-2-yl]oxymethylbenzene
SMILESC[C@H](C[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C10H13NO3/c1-9(7-11(12)13)14-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/t9-/m1/s1
InChIKeyPXOGRVSOZBSAAU-SECBINFHSA-N
MW195.22 g/mol
LogP1.87
Rot. Bonds5

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

[(2R)-1-nitropropan-2-yl]oxymethylbenzene (PubChem CID 134994158) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is [(2R)-1-nitropropan-2-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(2R)-1-nitropropan-2-yl]oxymethylbenzene
PubChem CID134994158
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name[(2R)-1-nitropropan-2-yl]oxymethylbenzene
SMILESC[C@H](C[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C10H13NO3/c1-9(7-11(12)13)14-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/t9-/m1/s1
InChIKeyPXOGRVSOZBSAAU-SECBINFHSA-N
XLogP1.87
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]oxymethylbenzene?
The IUPAC name of [(2R)-1-nitropropan-2-yl]oxymethylbenzene (CID 134994158) is [(2R)-1-nitropropan-2-yl]oxymethylbenzene.
What is the SMILES notation for [(2R)-1-nitropropan-2-yl]oxymethylbenzene?
The canonical SMILES for [(2R)-1-nitropropan-2-yl]oxymethylbenzene is C[C@H](C[N+](=O)[O-])OCc1ccccc1.
What is the InChIKey of [(2R)-1-nitropropan-2-yl]oxymethylbenzene?
The InChIKey is PXOGRVSOZBSAAU-SECBINFHSA-N. The full InChI is InChI=1S/C10H13NO3/c1-9(7-11(12)13)14-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/t9-/m1/s1.
What are the key properties of [(2R)-1-nitropropan-2-yl]oxymethylbenzene?
[(2R)-1-nitropropan-2-yl]oxymethylbenzene has a molecular weight of 195.22 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-nitropropan-2-yl]oxymethylbenzene is sourced from PubChem (CID 134994158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).