5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole

C12H15NO5 — CID 165153088

IUPAC5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole
SMILESCC(C)OC(C)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C12H15NO5/c1-7(2)18-8(3)9-4-11-12(17-6-16-11)5-10(9)13(14)15/h4-5,7-8H,6H2,1-3H3
InChIKeyNPSIXBWBCBUKPV-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.81
Rot. Bonds4

About 5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole

5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole (PubChem CID 165153088) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole
PubChem CID165153088
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole
SMILESCC(C)OC(C)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C12H15NO5/c1-7(2)18-8(3)9-4-11-12(17-6-16-11)5-10(9)13(14)15/h4-5,7-8H,6H2,1-3H3
InChIKeyNPSIXBWBCBUKPV-UHFFFAOYSA-N
XLogP2.81
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.81
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-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
(2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid
CID 155487411
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
CID 171228045
(S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine
CID 171228079
cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 177352286
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
CID 20811673
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171263598
methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 171249191
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
CID 171263579

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole?
The IUPAC name of 5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole (CID 165153088) is 5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole.
What is the SMILES notation for 5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole?
The canonical SMILES for 5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole is CC(C)OC(C)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole?
The InChIKey is NPSIXBWBCBUKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-7(2)18-8(3)9-4-11-12(17-6-16-11)5-10(9)13(14)15/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole?
5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole has a molecular weight of 253.25 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole is sourced from PubChem (CID 165153088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).