3-(3-methyl-6-nitro-1-oxo-4H-phthalazin-2-yl)piperidine-2,6-dione

C14H14N4O5 — CID 169097479

IUPAC3-(3-methyl-6-nitro-1-oxo-4H-phthalazin-2-yl)piperidine-2,6-dione
SMILESCN1Cc2cc([N+](=O)[O-])ccc2C(=O)N1C1CCC(=O)NC1=O
InChIInChI=1S/C14H14N4O5/c1-16-7-8-6-9(18(22)23)2-3-10(8)14(21)17(16)11-4-5-12(19)15-13(11)20/h2-3,6,11H,4-5,7H2,1H3,(H,15,19,20)
InChIKeyGFQBUTJRTYNGFC-UHFFFAOYSA-N
MW318.29 g/mol
LogP0.20
Rot. Bonds2

About 3-(3-methyl-6-nitro-1-oxo-4H-phthalazin-2-yl)piperidine-2,6-dione

3-(3-methyl-6-nitro-1-oxo-4H-phthalazin-2-yl)piperidine-2,6-dione (PubChem CID 169097479) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is 3-(3-methyl-6-nitro-1-oxo-4H-phthalazin-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(3-methyl-6-nitro-1-oxo-4H-phthalazin-2-yl)piperidine-2,6-dione
PubChem CID169097479
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Name3-(3-methyl-6-nitro-1-oxo-4H-phthalazin-2-yl)piperidine-2,6-dione
SMILESCN1Cc2cc([N+](=O)[O-])ccc2C(=O)N1C1CCC(=O)NC1=O
InChIInChI=1S/C14H14N4O5/c1-16-7-8-6-9(18(22)23)2-3-10(8)14(21)17(16)11-4-5-12(19)15-13(11)20/h2-3,6,11H,4-5,7H2,1H3,(H,15,19,20)
InChIKeyGFQBUTJRTYNGFC-UHFFFAOYSA-N
XLogP0.20
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione
CID 22893957
3-[6-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166143182
3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 68728143
3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240950
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177161115
3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 172602345
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-(6-(114C)methylidyneazaniumyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 156628917
3-[(2-methyl-1-oxo-3H-isoindol-5-yl)amino]piperidine-2,6-dione
CID 137368671
2-(2,6-dioxopiperidin-3-yl)-5-[4-[1-(4-nitrophenyl)azetidin-3-yl]piperazin-1-yl]isoindole-1,3-dione
CID 166143157
3-[3-oxo-6-[[(1S,2R)-2-(propan-2-ylamino)cyclohexyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150749033

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-6-nitro-1-oxo-4H-phthalazin-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(3-methyl-6-nitro-1-oxo-4H-phthalazin-2-yl)piperidine-2,6-dione (CID 169097479) is 3-(3-methyl-6-nitro-1-oxo-4H-phthalazin-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(3-methyl-6-nitro-1-oxo-4H-phthalazin-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(3-methyl-6-nitro-1-oxo-4H-phthalazin-2-yl)piperidine-2,6-dione is CN1Cc2cc([N+](=O)[O-])ccc2C(=O)N1C1CCC(=O)NC1=O.
What is the InChIKey of 3-(3-methyl-6-nitro-1-oxo-4H-phthalazin-2-yl)piperidine-2,6-dione?
The InChIKey is GFQBUTJRTYNGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-16-7-8-6-9(18(22)23)2-3-10(8)14(21)17(16)11-4-5-12(19)15-13(11)20/h2-3,6,11H,4-5,7H2,1H3,(H,15,19,20).
What are the key properties of 3-(3-methyl-6-nitro-1-oxo-4H-phthalazin-2-yl)piperidine-2,6-dione?
3-(3-methyl-6-nitro-1-oxo-4H-phthalazin-2-yl)piperidine-2,6-dione has a molecular weight of 318.29 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-6-nitro-1-oxo-4H-phthalazin-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 169097479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).