5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole

C12H15NO4 — CID 20811673

IUPAC5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
SMILESCC(C)(C)Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C12H15NO4/c1-12(2,3)6-8-4-10-11(17-7-16-10)5-9(8)13(14)15/h4-5H,6-7H2,1-3H3
InChIKeySDCVPUOUFXNHAC-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.91
Rot. Bonds2

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

5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole (PubChem CID 20811673) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
PubChem CID20811673
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
SMILESCC(C)(C)Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C12H15NO4/c1-12(2,3)6-8-4-10-11(17-7-16-10)5-9(8)13(14)15/h4-5H,6-7H2,1-3H3
InChIKeySDCVPUOUFXNHAC-UHFFFAOYSA-N
XLogP2.91
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.91
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

methane;(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 67840486
methyl 2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate
CID 25170272
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
5-(dichloromethoxymethyl)-6-nitro-1,3-benzodioxole
CID 68613175
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
CID 171263579
2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid
CID 46174282
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide
CID 62832710
6-nitro-1,3-benzodioxole-5-carbonyl chloride
CID 15563894
5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole
CID 165153088
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171263598

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole?
The IUPAC name of 5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole (CID 20811673) is 5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole?
The canonical SMILES for 5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole is CC(C)(C)Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole?
The InChIKey is SDCVPUOUFXNHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(2,3)6-8-4-10-11(17-7-16-10)5-9(8)13(14)15/h4-5H,6-7H2,1-3H3.
What are the key properties of 5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole?
5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole has a molecular weight of 237.25 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole is sourced from PubChem (CID 20811673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).