1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene

C8H6N4O9 — CID 23423952

IUPAC1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene
SMILESCOc1cc(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N4O9/c1-21-7-2-4(8(11(17)18)12(19)20)5(9(13)14)3-6(7)10(15)16/h2-3,8H,1H3
InChIKeyJCNNMVJAXPTORD-UHFFFAOYSA-N
MW302.16 g/mol
LogP1.06
Rot. Bonds6

About 1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene

1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene (PubChem CID 23423952) has the molecular formula C8H6N4O9 and a molecular weight of 302.16 g/mol. Its IUPAC name is 1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene
PubChem CID23423952
Molecular FormulaC8H6N4O9
Molecular Weight302.16 g/mol
Exact Mass302.01
IUPAC Name1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene
SMILESCOc1cc(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N4O9/c1-21-7-2-4(8(11(17)18)12(19)20)5(9(13)14)3-6(7)10(15)16/h2-3,8H,1H3
InChIKeyJCNNMVJAXPTORD-UHFFFAOYSA-N
XLogP1.06
TPSA181.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
CID 83007806
2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile
CID 59598723
1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene
CID 83007945
N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide
CID 121223924
1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene
CID 130271092

Frequently Asked Questions

What is the IUPAC name of 1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene?
The IUPAC name of 1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene (CID 23423952) is 1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene.
What is the SMILES notation for 1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene?
The canonical SMILES for 1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene is COc1cc(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene?
The InChIKey is JCNNMVJAXPTORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O9/c1-21-7-2-4(8(11(17)18)12(19)20)5(9(13)14)3-6(7)10(15)16/h2-3,8H,1H3.
What are the key properties of 1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene?
1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene has a molecular weight of 302.16 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene is sourced from PubChem (CID 23423952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).