2-(3-nitrophenyl)-1,3-dioxole

C9H7NO4 — CID 141349380

IUPAC2-(3-nitrophenyl)-1,3-dioxole
SMILESO=[N+]([O-])c1cccc(C2OC=CO2)c1
InChIInChI=1S/C9H7NO4/c11-10(12)8-3-1-2-7(6-8)9-13-4-5-14-9/h1-6,9H
InChIKeyFRMWXBVBGSWYDA-UHFFFAOYSA-N
MW193.16 g/mol
LogP2.11
Rot. Bonds2

About 2-(3-nitrophenyl)-1,3-dioxole

2-(3-nitrophenyl)-1,3-dioxole (PubChem CID 141349380) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-1,3-dioxole.

Molecular Properties

Compound Name2-(3-nitrophenyl)-1,3-dioxole
PubChem CID141349380
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name2-(3-nitrophenyl)-1,3-dioxole
SMILESO=[N+]([O-])c1cccc(C2OC=CO2)c1
InChIInChI=1S/C9H7NO4/c11-10(12)8-3-1-2-7(6-8)9-13-4-5-14-9/h1-6,9H
InChIKeyFRMWXBVBGSWYDA-UHFFFAOYSA-N
XLogP2.11
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 52.11
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

3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
(2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane
CID 786807
5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 143152794
(3-nitrophenyl)cycloheptane
CID 142001294
2,6-bis(3-nitrophenyl)thian-4-one
CID 10089760
2-(3-nitrophenyl)oxolan-3-amine
CID 79365956
2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
CID 10084425
bis(3-nitrophenyl)diazene
CID 10858607
1-nitro-3-[2-(trifluoromethyl)cyclopropyl]benzene
CID 75985035
4-acetyl-5-(3-nitrophenyl)oxolan-2-one
CID 3068265
(4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane
CID 10803249
[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 11230992

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-1,3-dioxole?
The IUPAC name of 2-(3-nitrophenyl)-1,3-dioxole (CID 141349380) is 2-(3-nitrophenyl)-1,3-dioxole.
What is the SMILES notation for 2-(3-nitrophenyl)-1,3-dioxole?
The canonical SMILES for 2-(3-nitrophenyl)-1,3-dioxole is O=[N+]([O-])c1cccc(C2OC=CO2)c1.
What is the InChIKey of 2-(3-nitrophenyl)-1,3-dioxole?
The InChIKey is FRMWXBVBGSWYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c11-10(12)8-3-1-2-7(6-8)9-13-4-5-14-9/h1-6,9H.
What are the key properties of 2-(3-nitrophenyl)-1,3-dioxole?
2-(3-nitrophenyl)-1,3-dioxole has a molecular weight of 193.16 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-1,3-dioxole is sourced from PubChem (CID 141349380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).