4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2H-phthalazin-1-one

C19H21N5O3 — CID 3154336

IUPAC4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2H-phthalazin-1-one
SMILESCN(C)CCCNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N5O3/c1-23(2)11-5-10-20-16-9-8-13(12-17(16)24(26)27)18-14-6-3-4-7-15(14)19(25)22-21-18/h3-4,6-9,12,20H,5,10-11H2,1-2H3,(H,22,25)
InChIKeyCKNFJVDAYVBJGC-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.86
Rot. Bonds7

About 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2H-phthalazin-1-one

4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2H-phthalazin-1-one (PubChem CID 3154336) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2H-phthalazin-1-one
PubChem CID3154336
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2H-phthalazin-1-one
SMILESCN(C)CCCNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N5O3/c1-23(2)11-5-10-20-16-9-8-13(12-17(16)24(26)27)18-14-6-3-4-7-15(14)19(25)22-21-18/h3-4,6-9,12,20H,5,10-11H2,1-2H3,(H,22,25)
InChIKeyCKNFJVDAYVBJGC-UHFFFAOYSA-N
XLogP2.86
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2H-phthalazin-1-one (CID 3154336) is 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2H-phthalazin-1-one is CN(C)CCCNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2H-phthalazin-1-one?
The InChIKey is CKNFJVDAYVBJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-23(2)11-5-10-20-16-9-8-13(12-17(16)24(26)27)18-14-6-3-4-7-15(14)19(25)22-21-18/h3-4,6-9,12,20H,5,10-11H2,1-2H3,(H,22,25).
What are the key properties of 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2H-phthalazin-1-one?
4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2H-phthalazin-1-one has a molecular weight of 367.41 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 3154336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).