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

C10H13NO3 — CID 118684895

IUPAC1-methoxy-2-[(2R)-1-nitropropan-2-yl]benzene
SMILESCOc1ccccc1[C@@H](C)C[N+](=O)[O-]
InChIInChI=1S/C10H13NO3/c1-8(7-11(12)13)9-5-3-4-6-10(9)14-2/h3-6,8H,7H2,1-2H3/t8-/m0/s1
InChIKeyHDJBQGWADIYACI-QMMMGPOBSA-N
MW195.22 g/mol
LogP2.08
Rot. Bonds4

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

1-methoxy-2-[(2R)-1-nitropropan-2-yl]benzene (PubChem CID 118684895) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-methoxy-2-[(2R)-1-nitropropan-2-yl]benzene.

Molecular Properties

Compound Name1-methoxy-2-[(2R)-1-nitropropan-2-yl]benzene
PubChem CID118684895
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name1-methoxy-2-[(2R)-1-nitropropan-2-yl]benzene
SMILESCOc1ccccc1[C@@H](C)C[N+](=O)[O-]
InChIInChI=1S/C10H13NO3/c1-8(7-11(12)13)9-5-3-4-6-10(9)14-2/h3-6,8H,7H2,1-2H3/t8-/m0/s1
InChIKeyHDJBQGWADIYACI-QMMMGPOBSA-N
XLogP2.08
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.08
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 1-methoxy-2-[(2R)-1-nitropropan-2-yl]benzene?
The IUPAC name of 1-methoxy-2-[(2R)-1-nitropropan-2-yl]benzene (CID 118684895) is 1-methoxy-2-[(2R)-1-nitropropan-2-yl]benzene.
What is the SMILES notation for 1-methoxy-2-[(2R)-1-nitropropan-2-yl]benzene?
The canonical SMILES for 1-methoxy-2-[(2R)-1-nitropropan-2-yl]benzene is COc1ccccc1[C@@H](C)C[N+](=O)[O-].
What is the InChIKey of 1-methoxy-2-[(2R)-1-nitropropan-2-yl]benzene?
The InChIKey is HDJBQGWADIYACI-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NO3/c1-8(7-11(12)13)9-5-3-4-6-10(9)14-2/h3-6,8H,7H2,1-2H3/t8-/m0/s1.
What are the key properties of 1-methoxy-2-[(2R)-1-nitropropan-2-yl]benzene?
1-methoxy-2-[(2R)-1-nitropropan-2-yl]benzene has a molecular weight of 195.22 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-[(2R)-1-nitropropan-2-yl]benzene is sourced from PubChem (CID 118684895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).