1-(dinitromethyl)-3,5-dimethylbenzene

C9H10N2O4 — CID 54531140

IUPAC1-(dinitromethyl)-3,5-dimethylbenzene
SMILESCc1cc(C)cc(C([N+](=O)[O-])[N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c1-6-3-7(2)5-8(4-6)9(10(12)13)11(14)15/h3-5,9H,1-2H3
InChIKeyWTWGVYMTGCQCFA-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.86
Rot. Bonds3

About 1-(dinitromethyl)-3,5-dimethylbenzene

1-(dinitromethyl)-3,5-dimethylbenzene (PubChem CID 54531140) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 1-(dinitromethyl)-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-(dinitromethyl)-3,5-dimethylbenzene
PubChem CID54531140
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name1-(dinitromethyl)-3,5-dimethylbenzene
SMILESCc1cc(C)cc(C([N+](=O)[O-])[N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c1-6-3-7(2)5-8(4-6)9(10(12)13)11(14)15/h3-5,9H,1-2H3
InChIKeyWTWGVYMTGCQCFA-UHFFFAOYSA-N
XLogP1.86
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dimethyl-2-nitrobenzene
CID 54194560
1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene
CID 55111850
4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894280
1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene
CID 25021518
1-[(2R)-butan-2-yl]-3,5-dimethylbenzene
CID 145157940
bis(3,5-dimethylphenyl)methylphosphane
CID 23104852
bis(3,5-dimethylphenyl)methanamine
CID 115796405
(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol
CID 102316400
oxophosphanium;1,3,5-trimethylbenzene
CID 162088075
1-[bromo(nitro)methyl]-4-methylbenzene
CID 13168140
1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347611
2-nitro-1-(2,4,6-trimethylphenyl)ethanol
CID 102401511

Frequently Asked Questions

What is the IUPAC name of 1-(dinitromethyl)-3,5-dimethylbenzene?
The IUPAC name of 1-(dinitromethyl)-3,5-dimethylbenzene (CID 54531140) is 1-(dinitromethyl)-3,5-dimethylbenzene.
What is the SMILES notation for 1-(dinitromethyl)-3,5-dimethylbenzene?
The canonical SMILES for 1-(dinitromethyl)-3,5-dimethylbenzene is Cc1cc(C)cc(C([N+](=O)[O-])[N+](=O)[O-])c1.
What is the InChIKey of 1-(dinitromethyl)-3,5-dimethylbenzene?
The InChIKey is WTWGVYMTGCQCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-6-3-7(2)5-8(4-6)9(10(12)13)11(14)15/h3-5,9H,1-2H3.
What are the key properties of 1-(dinitromethyl)-3,5-dimethylbenzene?
1-(dinitromethyl)-3,5-dimethylbenzene has a molecular weight of 210.19 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dinitromethyl)-3,5-dimethylbenzene is sourced from PubChem (CID 54531140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).