4-methyl-1-nitro-2-tritiobenzene

C7H7NO2 — CID 173416943

IUPAC4-methyl-1-nitro-2-tritiobenzene
SMILES[3H]c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3/i4T
InChIKeyZPTVNYMJQHSSEA-IBTRZKOZSA-N
MW139.15 g/mol
LogP1.90
Rot. Bonds1

About 4-methyl-1-nitro-2-tritiobenzene

4-methyl-1-nitro-2-tritiobenzene (PubChem CID 173416943) has the molecular formula C7H7NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 4-methyl-1-nitro-2-tritiobenzene.

Molecular Properties

Compound Name4-methyl-1-nitro-2-tritiobenzene
PubChem CID173416943
Molecular FormulaC7H7NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name4-methyl-1-nitro-2-tritiobenzene
SMILES[3H]c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3/i4T
InChIKeyZPTVNYMJQHSSEA-IBTRZKOZSA-N
XLogP1.90
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 174946488
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4-methylphenol;4-nitrophenol
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ethanol;1-methyl-4-nitrobenzene
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1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
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1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
CID 160667909
benzenethiol;1-methyl-4-nitrobenzene
CID 159323045
(4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 14528183
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
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CID 12668784

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-nitro-2-tritiobenzene?
The IUPAC name of 4-methyl-1-nitro-2-tritiobenzene (CID 173416943) is 4-methyl-1-nitro-2-tritiobenzene.
What is the SMILES notation for 4-methyl-1-nitro-2-tritiobenzene?
The canonical SMILES for 4-methyl-1-nitro-2-tritiobenzene is [3H]c1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-1-nitro-2-tritiobenzene?
The InChIKey is ZPTVNYMJQHSSEA-IBTRZKOZSA-N. The full InChI is InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3/i4T.
What are the key properties of 4-methyl-1-nitro-2-tritiobenzene?
4-methyl-1-nitro-2-tritiobenzene has a molecular weight of 139.15 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-nitro-2-tritiobenzene is sourced from PubChem (CID 173416943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).