6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid

C14H14N2O6 — CID 3089465

IUPAC6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C14H14N2O6/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)
InChIKeyNXXKBRGGMSPDNK-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.84
Rot. Bonds7

About 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid

6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid (PubChem CID 3089465) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
PubChem CID3089465
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Name6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C14H14N2O6/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)
InChIKeyNXXKBRGGMSPDNK-UHFFFAOYSA-N
XLogP1.84
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
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-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione
CID 15939488
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
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 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid?
The IUPAC name of 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid (CID 3089465) is 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid.
What is the SMILES notation for 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid?
The canonical SMILES for 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid is O=C(O)CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid?
The InChIKey is NXXKBRGGMSPDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6/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).
What are the key properties of 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid?
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid has a molecular weight of 306.27 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid is sourced from PubChem (CID 3089465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).