2,2-dimethyl-4-(nitromethyl)-5-phenyl-1,3-dioxolane

C12H15NO4 — CID 86226129

IUPAC2,2-dimethyl-4-(nitromethyl)-5-phenyl-1,3-dioxolane
SMILESCC1(C)OC(C[N+](=O)[O-])C(c2ccccc2)O1
InChIInChI=1S/C12H15NO4/c1-12(2)16-10(8-13(14)15)11(17-12)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3
InChIKeyLHYLTHOIHFCBAB-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.16
Rot. Bonds3

About 2,2-dimethyl-4-(nitromethyl)-5-phenyl-1,3-dioxolane

2,2-dimethyl-4-(nitromethyl)-5-phenyl-1,3-dioxolane (PubChem CID 86226129) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2,2-dimethyl-4-(nitromethyl)-5-phenyl-1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-4-(nitromethyl)-5-phenyl-1,3-dioxolane
PubChem CID86226129
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2,2-dimethyl-4-(nitromethyl)-5-phenyl-1,3-dioxolane
SMILESCC1(C)OC(C[N+](=O)[O-])C(c2ccccc2)O1
InChIInChI=1S/C12H15NO4/c1-12(2)16-10(8-13(14)15)11(17-12)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3
InChIKeyLHYLTHOIHFCBAB-UHFFFAOYSA-N
XLogP2.16
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-Phenyl-2-nitro-1,3-diacetoxypropane
CID 106664
2-Phenyl-1,3-dioxolane-2-methanamine
CID 12761777
Fenitropan
CID 93358
(4S)-4-[(1R)-2-Azido-1-(benzyloxy)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 16217272
Klrrmxjmkkihru-uhfffaoysa-
CID 10798443
(+/-)-threo-1-Phenyl-2-nitro-1,3-diacetoxypropane
CID 90474545
1-(3,3-Dimethyl-1-nitrobutan-2-yl)oxyethylbenzene
CID 10824644
2-nitro-1-phenylpropyl Acetate
CID 12404883
(2-Nitro-1-phenylethyl) formate
CID 57260888
(1,2-Dimethoxy-1-nitroethyl)benzene
CID 88921115
(4S)-2,2-dimethyl-4-[(1R)-2-nitro-1-phenylethyl]-1,3-dioxolane
CID 89842462
[(2R)-1-nitropropan-2-yl]oxymethylbenzene
CID 134994158

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(nitromethyl)-5-phenyl-1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-4-(nitromethyl)-5-phenyl-1,3-dioxolane (CID 86226129) is 2,2-dimethyl-4-(nitromethyl)-5-phenyl-1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-4-(nitromethyl)-5-phenyl-1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-4-(nitromethyl)-5-phenyl-1,3-dioxolane is CC1(C)OC(C[N+](=O)[O-])C(c2ccccc2)O1.
What is the InChIKey of 2,2-dimethyl-4-(nitromethyl)-5-phenyl-1,3-dioxolane?
The InChIKey is LHYLTHOIHFCBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(2)16-10(8-13(14)15)11(17-12)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(nitromethyl)-5-phenyl-1,3-dioxolane?
2,2-dimethyl-4-(nitromethyl)-5-phenyl-1,3-dioxolane has a molecular weight of 237.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(nitromethyl)-5-phenyl-1,3-dioxolane is sourced from PubChem (CID 86226129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).