2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-thiophen-2-ylphthalazin-1-one

C21H15N3O5S — CID 36658805

IUPAC2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-thiophen-2-ylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cccs2)nn1Cc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C21H15N3O5S/c25-21-17-5-2-1-4-16(17)19(18-6-3-7-30-18)22-23(21)10-13-8-15(24(26)27)9-14-11-28-12-29-20(13)14/h1-9H,10-12H2
InChIKeyPYJWRTDZZKQUKG-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.95
Rot. Bonds4

About 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-thiophen-2-ylphthalazin-1-one

2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-thiophen-2-ylphthalazin-1-one (PubChem CID 36658805) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-thiophen-2-ylphthalazin-1-one.

Molecular Properties

Compound Name2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-thiophen-2-ylphthalazin-1-one
PubChem CID36658805
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-thiophen-2-ylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cccs2)nn1Cc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C21H15N3O5S/c25-21-17-5-2-1-4-16(17)19(18-6-3-7-30-18)22-23(21)10-13-8-15(24(26)27)9-14-11-28-12-29-20(13)14/h1-9H,10-12H2
InChIKeyPYJWRTDZZKQUKG-UHFFFAOYSA-N
XLogP3.95
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 27687139
6-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18100073
4-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7742437
5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 43075626
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 33449280
5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 5033670
(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 2428105
(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 2667138
4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24522007
5-(3,4-dichlorophenyl)-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 46633736
1-methylsulfonyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 27128463
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-thiophen-2-ylphthalazin-1-one?
The IUPAC name of 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-thiophen-2-ylphthalazin-1-one (CID 36658805) is 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-thiophen-2-ylphthalazin-1-one.
What is the SMILES notation for 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-thiophen-2-ylphthalazin-1-one?
The canonical SMILES for 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-thiophen-2-ylphthalazin-1-one is O=c1c2ccccc2c(-c2cccs2)nn1Cc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-thiophen-2-ylphthalazin-1-one?
The InChIKey is PYJWRTDZZKQUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5S/c25-21-17-5-2-1-4-16(17)19(18-6-3-7-30-18)22-23(21)10-13-8-15(24(26)27)9-14-11-28-12-29-20(13)14/h1-9H,10-12H2.
What are the key properties of 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-thiophen-2-ylphthalazin-1-one?
2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-thiophen-2-ylphthalazin-1-one has a molecular weight of 421.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-thiophen-2-ylphthalazin-1-one is sourced from PubChem (CID 36658805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).