trimethyl-(4-nitro-3-oxo-1,2-dihydroisoindol-1-yl)azanium

C11H14N3O3+ — CID 174655042

IUPACtrimethyl-(4-nitro-3-oxo-1,2-dihydroisoindol-1-yl)azanium
SMILESC[N+](C)(C)C1NC(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3/c1-14(2,3)10-7-5-4-6-8(13(16)17)9(7)11(15)12-10/h4-6,10H,1-3H3/p+1
InChIKeyWKSWGNFQOOJRBA-UHFFFAOYSA-O
MW236.25 g/mol
LogP1.04
Rot. Bonds2

About trimethyl-(4-nitro-3-oxo-1,2-dihydroisoindol-1-yl)azanium

trimethyl-(4-nitro-3-oxo-1,2-dihydroisoindol-1-yl)azanium (PubChem CID 174655042) has the molecular formula C11H14N3O3+ and a molecular weight of 236.25 g/mol. Its IUPAC name is trimethyl-(4-nitro-3-oxo-1,2-dihydroisoindol-1-yl)azanium.

Molecular Properties

Compound Nametrimethyl-(4-nitro-3-oxo-1,2-dihydroisoindol-1-yl)azanium
PubChem CID174655042
Molecular FormulaC11H14N3O3+
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Nametrimethyl-(4-nitro-3-oxo-1,2-dihydroisoindol-1-yl)azanium
SMILESC[N+](C)(C)C1NC(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3/c1-14(2,3)10-7-5-4-6-8(13(16)17)9(7)11(15)12-10/h4-6,10H,1-3H3/p+1
InChIKeyWKSWGNFQOOJRBA-UHFFFAOYSA-O
XLogP1.04
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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(2S)-2-acetyl-4-nitroindene-1,3-dione
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CID 159527606

Frequently Asked Questions

What is the IUPAC name of trimethyl-(4-nitro-3-oxo-1,2-dihydroisoindol-1-yl)azanium?
The IUPAC name of trimethyl-(4-nitro-3-oxo-1,2-dihydroisoindol-1-yl)azanium (CID 174655042) is trimethyl-(4-nitro-3-oxo-1,2-dihydroisoindol-1-yl)azanium.
What is the SMILES notation for trimethyl-(4-nitro-3-oxo-1,2-dihydroisoindol-1-yl)azanium?
The canonical SMILES for trimethyl-(4-nitro-3-oxo-1,2-dihydroisoindol-1-yl)azanium is C[N+](C)(C)C1NC(=O)c2c1cccc2[N+](=O)[O-].
What is the InChIKey of trimethyl-(4-nitro-3-oxo-1,2-dihydroisoindol-1-yl)azanium?
The InChIKey is WKSWGNFQOOJRBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13N3O3/c1-14(2,3)10-7-5-4-6-8(13(16)17)9(7)11(15)12-10/h4-6,10H,1-3H3/p+1.
What are the key properties of trimethyl-(4-nitro-3-oxo-1,2-dihydroisoindol-1-yl)azanium?
trimethyl-(4-nitro-3-oxo-1,2-dihydroisoindol-1-yl)azanium has a molecular weight of 236.25 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(4-nitro-3-oxo-1,2-dihydroisoindol-1-yl)azanium is sourced from PubChem (CID 174655042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).