1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene

C9H9N3O6 — CID 54194560

IUPAC1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene
SMILESCc1cc(C)c([N+](=O)[O-])c(C([N+](=O)[O-])[N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O6/c1-5-3-6(2)8(10(13)14)7(4-5)9(11(15)16)12(17)18/h3-4,9H,1-2H3
InChIKeyPKWPYEATRVUXEW-UHFFFAOYSA-N
MW255.19 g/mol
LogP1.76
Rot. Bonds4

About 1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene

1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene (PubChem CID 54194560) has the molecular formula C9H9N3O6 and a molecular weight of 255.19 g/mol. Its IUPAC name is 1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene
PubChem CID54194560
Molecular FormulaC9H9N3O6
Molecular Weight255.19 g/mol
Exact Mass255.05
IUPAC Name1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene
SMILESCc1cc(C)c([N+](=O)[O-])c(C([N+](=O)[O-])[N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O6/c1-5-3-6(2)8(10(13)14)7(4-5)9(11(15)16)12(17)18/h3-4,9H,1-2H3
InChIKeyPKWPYEATRVUXEW-UHFFFAOYSA-N
XLogP1.76
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(dinitromethyl)-3,5-dimethylbenzene
CID 54531140
3,5-dimethyl-2-nitrobenzoic acid
CID 19863989
1,3-dibromo-5-(dinitromethyl)-2,4-dinitrobenzene
CID 171384736
(1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol
CID 101455721
5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene
CID 131166921
5-iodo-1,3-dimethyl-2-nitrobenzene
CID 11311944
(1R)-1-(5-methyl-2-nitrophenyl)ethanol
CID 144909779
5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene
CID 59045966
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1-butan-2-yl-4-methyl-2-nitrobenzene
CID 58516403
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine
CID 3933377
2-(3,5-dimethyl-2-nitrophenyl)sulfanyl-1-oxidopyridin-1-ium
CID 2777758

Frequently Asked Questions

What is the IUPAC name of 1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene?
The IUPAC name of 1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene (CID 54194560) is 1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene.
What is the SMILES notation for 1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene?
The canonical SMILES for 1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene is Cc1cc(C)c([N+](=O)[O-])c(C([N+](=O)[O-])[N+](=O)[O-])c1.
What is the InChIKey of 1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene?
The InChIKey is PKWPYEATRVUXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O6/c1-5-3-6(2)8(10(13)14)7(4-5)9(11(15)16)12(17)18/h3-4,9H,1-2H3.
What are the key properties of 1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene?
1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene has a molecular weight of 255.19 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene is sourced from PubChem (CID 54194560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).