2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane

C16H23NO5 — CID 67422667

IUPAC2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane
SMILESCCCCCCCOC1(c2ccccc2[N+](=O)[O-])OCCO1
InChIInChI=1S/C16H23NO5/c1-2-3-4-5-8-11-20-16(21-12-13-22-16)14-9-6-7-10-15(14)17(18)19/h6-7,9-10H,2-5,8,11-13H2,1H3
InChIKeyFNFXUTZOLDCJST-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.74
Rot. Bonds9

About 2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane

2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane (PubChem CID 67422667) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane.

Molecular Properties

Compound Name2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane
PubChem CID67422667
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane
SMILESCCCCCCCOC1(c2ccccc2[N+](=O)[O-])OCCO1
InChIInChI=1S/C16H23NO5/c1-2-3-4-5-8-11-20-16(21-12-13-22-16)14-9-6-7-10-15(14)17(18)19/h6-7,9-10H,2-5,8,11-13H2,1H3
InChIKeyFNFXUTZOLDCJST-UHFFFAOYSA-N
XLogP3.74
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 19702404
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CID 102420853
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922
decyl 2-nitrobenzenecarboximidate
CID 11722704
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
N-[(2-nitrophenyl)methyl]nonan-1-amine
CID 60669264
nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844787
octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844785
[1-(2-nitrophenyl)cyclopropyl]methanamine
CID 55253012
2-(hexoxymethyl)-6-nitroaniline
CID 107352254

Frequently Asked Questions

What is the IUPAC name of 2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane?
The IUPAC name of 2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane (CID 67422667) is 2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane.
What is the SMILES notation for 2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane?
The canonical SMILES for 2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane is CCCCCCCOC1(c2ccccc2[N+](=O)[O-])OCCO1.
What is the InChIKey of 2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane?
The InChIKey is FNFXUTZOLDCJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-2-3-4-5-8-11-20-16(21-12-13-22-16)14-9-6-7-10-15(14)17(18)19/h6-7,9-10H,2-5,8,11-13H2,1H3.
What are the key properties of 2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane?
2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane has a molecular weight of 309.36 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane is sourced from PubChem (CID 67422667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).