1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene

C12H16N2O5 — CID 6753

IUPAC1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
SMILESCOc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3
InChIKeySUAUILGSCPYJCS-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.12
Rot. Bonds3

About 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene

1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene (PubChem CID 6753) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene.

Molecular Properties

Compound Name1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
PubChem CID6753
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
SMILESCOc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3
InChIKeySUAUILGSCPYJCS-UHFFFAOYSA-N
XLogP3.12
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Dinobuton
CID 13783
Dinoseb acetate
CID 17776
Medinoterb acetate
CID 305544
Phenol, 3-methyl-6-(1-methylethyl)-2,4-dinitro-
CID 9339
Dinoterb acetate
CID 76666
Benzene, 1-methoxy-5-methyl-2,4-dinitro-
CID 77156
Dinocton
CID 169442
6-tert-Butyl-2,4-dinitro-3-methylphenol chloroacetate
CID 99194
1-(Butan-2-yl)-2-methoxy-3,5-dinitrobenzene
CID 138660
Medinoterb
CID 19898
2-Methoxy-3,5-dinitrobenzonitrile
CID 87898
Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-5-nitro-
CID 3085646

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene?
The IUPAC name of 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene (CID 6753) is 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene.
What is the SMILES notation for 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene?
The canonical SMILES for 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene is COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene?
The InChIKey is SUAUILGSCPYJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3.
What are the key properties of 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene?
1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene has a molecular weight of 268.27 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene is sourced from PubChem (CID 6753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).