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

C15H22N2O7 — CID 158058432

IUPAC[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
SMILESCC(=O)O[C@H](C)C[N+](=O)[O-].C[C@H](C[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C10H13NO3.C5H9NO4/c1-9(7-11(12)13)14-8-10-5-3-2-4-6-10;1-4(3-6(8)9)10-5(2)7/h2-6,9H,7-8H2,1H3;4H,3H2,1-2H3/t9-;4-/m11/s1
InChIKeyFKIVJUFRIDRMBW-VBZMPERESA-N
MW342.35 g/mol
LogP2.08
Rot. Bonds8

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

[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene (PubChem CID 158058432) has the molecular formula C15H22N2O7 and a molecular weight of 342.35 g/mol. Its IUPAC name is [(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
PubChem CID158058432
Molecular FormulaC15H22N2O7
Molecular Weight342.35 g/mol
Exact Mass342.14
IUPAC Name[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
SMILESCC(=O)O[C@H](C)C[N+](=O)[O-].C[C@H](C[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C10H13NO3.C5H9NO4/c1-9(7-11(12)13)14-8-10-5-3-2-4-6-10;1-4(3-6(8)9)10-5(2)7/h2-6,9H,7-8H2,1H3;4H,3H2,1-2H3/t9-;4-/m11/s1
InChIKeyFKIVJUFRIDRMBW-VBZMPERESA-N
XLogP2.08
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

methane;[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
CID 163761543
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
(2-amino-2-oxo-1-phenylmethoxyethyl) acetate
CID 154369518
3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol
CID 71407886
1-(4-phenylmethoxyphenoxy)propan-2-yl acetate
CID 54480267
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate
CID 101037708
1-bis(phenylmethoxy)phosphoryloxypropan-2-yl acetate
CID 91289517
(1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate
CID 19748418
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
[2-(1-acetyloxy-2-nitroethyl)-3-nitro-6-phenylmethoxyphenyl] acetate
CID 10093457

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene?
The IUPAC name of [(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene (CID 158058432) is [(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene.
What is the SMILES notation for [(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene?
The canonical SMILES for [(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene is CC(=O)O[C@H](C)C[N+](=O)[O-].C[C@H](C[N+](=O)[O-])OCc1ccccc1.
What is the InChIKey of [(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene?
The InChIKey is FKIVJUFRIDRMBW-VBZMPERESA-N. The full InChI is InChI=1S/C10H13NO3.C5H9NO4/c1-9(7-11(12)13)14-8-10-5-3-2-4-6-10;1-4(3-6(8)9)10-5(2)7/h2-6,9H,7-8H2,1H3;4H,3H2,1-2H3/t9-;4-/m11/s1.
What are the key properties of [(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene?
[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene has a molecular weight of 342.35 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene is sourced from PubChem (CID 158058432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).