5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole

C10H11NO5 — CID 102258123

IUPAC5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
SMILESCOC(C)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H11NO5/c1-6(14-2)7-3-9-10(16-5-15-9)4-8(7)11(12)13/h3-4,6H,5H2,1-2H3
InChIKeyBIZHPMXYBNRQIE-UHFFFAOYSA-N
MW225.20 g/mol
LogP2.03
Rot. Bonds3

About 5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole

5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole (PubChem CID 102258123) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole.

Molecular Properties

Compound Name5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
PubChem CID102258123
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
SMILESCOC(C)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H11NO5/c1-6(14-2)7-3-9-10(16-5-15-9)4-8(7)11(12)13/h3-4,6H,5H2,1-2H3
InChIKeyBIZHPMXYBNRQIE-UHFFFAOYSA-N
XLogP2.03
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole
CID 165153088
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 171249191
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
CID 171228045
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate
CID 18697784
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
CID 171263579
(1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171313772
(2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid
CID 155487411
ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171242480

Frequently Asked Questions

What is the IUPAC name of 5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole?
The IUPAC name of 5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole (CID 102258123) is 5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole.
What is the SMILES notation for 5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole?
The canonical SMILES for 5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole is COC(C)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole?
The InChIKey is BIZHPMXYBNRQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-6(14-2)7-3-9-10(16-5-15-9)4-8(7)11(12)13/h3-4,6H,5H2,1-2H3.
What are the key properties of 5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole?
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole has a molecular weight of 225.20 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole is sourced from PubChem (CID 102258123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).