sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate

C14H13N2NaO6 — CID 24940938

IUPACsodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
SMILESO=C([O-])CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.[Na+]
InChIInChI=1S/C14H14N2O6.Na/c17-12(18)4-2-1-3-7-15-13(19)10-6-5-9(16(21)22)8-11(10)14(15)20;/h5-6,8H,1-4,7H2,(H,17,18);/q;+1/p-1
InChIKeyNYHIEFOTSFEQAG-UHFFFAOYSA-M
MW328.26 g/mol
LogP-2.49
Rot. Bonds7

About sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate

sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate (PubChem CID 24940938) has the molecular formula C14H13N2NaO6 and a molecular weight of 328.26 g/mol. Its IUPAC name is sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate.

Molecular Properties

Compound Namesodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
PubChem CID24940938
Molecular FormulaC14H13N2NaO6
Molecular Weight328.26 g/mol
Exact Mass328.07
IUPAC Namesodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
SMILESO=C([O-])CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.[Na+]
InChIInChI=1S/C14H14N2O6.Na/c17-12(18)4-2-1-3-7-15-13(19)10-6-5-9(16(21)22)8-11(10)14(15)20;/h5-6,8H,1-4,7H2,(H,17,18);/q;+1/p-1
InChIKeyNYHIEFOTSFEQAG-UHFFFAOYSA-M
XLogP-2.49
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 5-2.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione
CID 15939488
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717
N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108574091
2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569655
2-[4-(4-butanoylpiperazin-1-yl)-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569651
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559

Frequently Asked Questions

What is the IUPAC name of sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate?
The IUPAC name of sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate (CID 24940938) is sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate.
What is the SMILES notation for sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate?
The canonical SMILES for sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate is O=C([O-])CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.[Na+].
What is the InChIKey of sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate?
The InChIKey is NYHIEFOTSFEQAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14N2O6.Na/c17-12(18)4-2-1-3-7-15-13(19)10-6-5-9(16(21)22)8-11(10)14(15)20;/h5-6,8H,1-4,7H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate?
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate has a molecular weight of 328.26 g/mol, XLogP of -2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate is sourced from PubChem (CID 24940938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).