2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane

C11H13NO4 — CID 121219360

IUPAC2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane
SMILESCC(c1ccccc1C1OCCO1)[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-8(12(13)14)9-4-2-3-5-10(9)11-15-6-7-16-11/h2-5,8,11H,6-7H2,1H3
InChIKeyFNDLMLNLDHBZOA-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.07
Rot. Bonds3

About 2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane

2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane (PubChem CID 121219360) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane
PubChem CID121219360
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane
SMILESCC(c1ccccc1C1OCCO1)[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-8(12(13)14)9-4-2-3-5-10(9)11-15-6-7-16-11/h2-5,8,11H,6-7H2,1H3
InChIKeyFNDLMLNLDHBZOA-UHFFFAOYSA-N
XLogP2.07
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.07
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-chloro-2-(1-nitroethyl)benzene
CID 21252639
1-methyl-2-(1-nitroethyl)benzene
CID 15573827
1-[2-(1,3-dioxolan-2-yl)phenyl]butane-1,2,4-triol
CID 171873034
3-[2-(1,3-dioxolan-2-yl)phenyl]pentan-3-ol
CID 15447749
2-[2-(1,3-dioxolan-2-yl)phenyl]acetic acid
CID 10262496
(4S)-4-[(1R)-1-nitroethyl]-3,4-dihydro-2H-chromene
CID 57342248
(3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one
CID 6933795
2-[2-[2-(1,3-dioxolan-2-yl)phenyl]tellanylphenyl]-1,3-dioxolane
CID 3059910
N-[2-(1,3-dioxolan-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 169370766
3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium
CID 19887721
2-[2-[(2-ethylphenoxy)methyl]phenyl]-1,3-dioxolane
CID 67069160
2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane
CID 10264953

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane?
The IUPAC name of 2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane (CID 121219360) is 2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane?
The canonical SMILES for 2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane is CC(c1ccccc1C1OCCO1)[N+](=O)[O-].
What is the InChIKey of 2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane?
The InChIKey is FNDLMLNLDHBZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-8(12(13)14)9-4-2-3-5-10(9)11-15-6-7-16-11/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane?
2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane has a molecular weight of 223.23 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-nitroethyl)phenyl]-1,3-dioxolane is sourced from PubChem (CID 121219360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).