1-[7-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethanol

C16H15NO6 — CID 177352331

IUPAC1-[7-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethanol
SMILESCOc1ccc(-c2c3c(cc(C(C)O)c2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C16H15NO6/c1-9(18)12-7-13-16(23-8-22-13)14(15(12)17(19)20)10-3-5-11(21-2)6-4-10/h3-7,9,18H,8H2,1-2H3
InChIKeyDJEQPMAYMBKVMS-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.05
Rot. Bonds4

About 1-[7-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethanol

1-[7-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethanol (PubChem CID 177352331) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-[7-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethanol.

Molecular Properties

Compound Name1-[7-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethanol
PubChem CID177352331
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name1-[7-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethanol
SMILESCOc1ccc(-c2c3c(cc(C(C)O)c2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C16H15NO6/c1-9(18)12-7-13-16(23-8-22-13)14(15(12)17(19)20)10-3-5-11(21-2)6-4-10/h3-7,9,18H,8H2,1-2H3
InChIKeyDJEQPMAYMBKVMS-UHFFFAOYSA-N
XLogP3.05
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
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

1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate
CID 177352342
1-[5-(4-methoxyphenyl)-2-nitrophenyl]ethanol
CID 177352466
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
N-[6-(1-hydroxyethyl)-1,3-benzodioxol-5-yl]-3,5-dimethoxybenzamide
CID 3834994
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol
CID 4598455
3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one
CID 18735548
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716605
ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate
CID 117388370
1-[6-(4-methoxyphenyl)-2-methyl-3-pyridinyl]ethanol
CID 66490069

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethanol?
The IUPAC name of 1-[7-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethanol (CID 177352331) is 1-[7-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethanol.
What is the SMILES notation for 1-[7-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethanol?
The canonical SMILES for 1-[7-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethanol is COc1ccc(-c2c3c(cc(C(C)O)c2[N+](=O)[O-])OCO3)cc1.
What is the InChIKey of 1-[7-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethanol?
The InChIKey is DJEQPMAYMBKVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-9(18)12-7-13-16(23-8-22-13)14(15(12)17(19)20)10-3-5-11(21-2)6-4-10/h3-7,9,18H,8H2,1-2H3.
What are the key properties of 1-[7-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethanol?
1-[7-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethanol has a molecular weight of 317.30 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethanol is sourced from PubChem (CID 177352331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).