2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane

C16H14BrNO6 — CID 177352354

IUPAC2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane
SMILESCOc1ccc(Br)c(Oc2ccc(C3OCCO3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H14BrNO6/c1-21-10-3-5-13(17)15(9-10)24-11-2-4-12(14(8-11)18(19)20)16-22-6-7-23-16/h2-5,8-9,16H,6-7H2,1H3
InChIKeyANUIEUYEOJQCBZ-UHFFFAOYSA-N
MW396.19 g/mol
LogP4.20
Rot. Bonds5

About 2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane

2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane (PubChem CID 177352354) has the molecular formula C16H14BrNO6 and a molecular weight of 396.19 g/mol. Its IUPAC name is 2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane
PubChem CID177352354
Molecular FormulaC16H14BrNO6
Molecular Weight396.19 g/mol
Exact Mass395.00
IUPAC Name2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane
SMILESCOc1ccc(Br)c(Oc2ccc(C3OCCO3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H14BrNO6/c1-21-10-3-5-13(17)15(9-10)24-11-2-4-12(14(8-11)18(19)20)16-22-6-7-23-16/h2-5,8-9,16H,6-7H2,1H3
InChIKeyANUIEUYEOJQCBZ-UHFFFAOYSA-N
XLogP4.20
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.19
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde
CID 177352375
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
2-(2,4-dibromophenoxy)-4-methoxy-1-nitrobenzene
CID 18406541
3-(4-methoxy-2-nitrophenoxy)aniline
CID 54908684
2-bromo-4-methoxy-1-(4-nitrophenoxy)benzene
CID 104707690
4-(1,3-dioxolan-2-yl)-5-methoxy-2-nitrophenol
CID 134226494
2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane
CID 162753158
2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane
CID 141174842
4-(4-methoxy-2-nitrophenoxy)aniline
CID 54908814
2-(cyclopropylmethoxy)-4-methoxy-1-nitrobenzene
CID 140975291
4-(2-bromo-4-fluorophenoxy)-2-methoxy-1-nitrobenzene
CID 63672086
1-(3-bromocyclobutyl)oxy-4-methoxy-2-nitrobenzene
CID 66344436

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane?
The IUPAC name of 2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane (CID 177352354) is 2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane?
The canonical SMILES for 2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane is COc1ccc(Br)c(Oc2ccc(C3OCCO3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane?
The InChIKey is ANUIEUYEOJQCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO6/c1-21-10-3-5-13(17)15(9-10)24-11-2-4-12(14(8-11)18(19)20)16-22-6-7-23-16/h2-5,8-9,16H,6-7H2,1H3.
What are the key properties of 2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane?
2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane has a molecular weight of 396.19 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane is sourced from PubChem (CID 177352354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).