5-methyl-6-nitro-1,3-benzodioxole

C8H7NO4 — CID 4550461

IUPAC5-methyl-6-nitro-1,3-benzodioxole
SMILESCc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C8H7NO4/c1-5-2-7-8(13-4-12-7)3-6(5)9(10)11/h2-3H,4H2,1H3
InChIKeyHSJXVJRZFPZLSP-UHFFFAOYSA-N
MW181.15 g/mol
LogP1.63
Rot. Bonds1

About 5-methyl-6-nitro-1,3-benzodioxole

5-methyl-6-nitro-1,3-benzodioxole (PubChem CID 4550461) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 5-methyl-6-nitro-1,3-benzodioxole.

Molecular Properties

Compound Name5-methyl-6-nitro-1,3-benzodioxole
PubChem CID4550461
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name5-methyl-6-nitro-1,3-benzodioxole
SMILESCc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C8H7NO4/c1-5-2-7-8(13-4-12-7)3-6(5)9(10)11/h2-3H,4H2,1H3
InChIKeyHSJXVJRZFPZLSP-UHFFFAOYSA-N
XLogP1.63
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 51.63
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

6-Nitro-1,3-benzodioxole-5-carboxaldehyde
CID 12840
1,3-Benzodioxole, 5-nitro-
CID 75798
4,5-Dimethoxy-2-nitrotoluene
CID 139040
4,5-Dimethoxy-2-nitrophenylacetonitrile
CID 222992
2,2-Dimethyl-5-nitro-1,3-benzodioxole
CID 233066
5-Iodo-6-nitro-1,3-benzodioxole
CID 699502
6-Nitroveratryl alcohol
CID 66097
1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one
CID 92022
1-(4,5-Dimethoxy-2-nitrophenyl)ethanol
CID 2754046
4-methyl-3-nitro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 1827300
1-Ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 2173537
N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 691620

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-nitro-1,3-benzodioxole?
The IUPAC name of 5-methyl-6-nitro-1,3-benzodioxole (CID 4550461) is 5-methyl-6-nitro-1,3-benzodioxole.
What is the SMILES notation for 5-methyl-6-nitro-1,3-benzodioxole?
The canonical SMILES for 5-methyl-6-nitro-1,3-benzodioxole is Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 5-methyl-6-nitro-1,3-benzodioxole?
The InChIKey is HSJXVJRZFPZLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-5-2-7-8(13-4-12-7)3-6(5)9(10)11/h2-3H,4H2,1H3.
What are the key properties of 5-methyl-6-nitro-1,3-benzodioxole?
5-methyl-6-nitro-1,3-benzodioxole has a molecular weight of 181.15 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-nitro-1,3-benzodioxole is sourced from PubChem (CID 4550461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).