4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2-methylphthalazin-1-one

C19H21N5O3 — CID 2945620

IUPAC4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2-methylphthalazin-1-one
SMILESCN(C)CCNc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N5O3/c1-22(2)11-10-20-16-9-8-13(12-17(16)24(26)27)18-14-6-4-5-7-15(14)19(25)23(3)21-18/h4-9,12,20H,10-11H2,1-3H3
InChIKeyDPSCHHXSBYZRON-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.48
Rot. Bonds6

About 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2-methylphthalazin-1-one

4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2-methylphthalazin-1-one (PubChem CID 2945620) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2-methylphthalazin-1-one
PubChem CID2945620
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2-methylphthalazin-1-one
SMILESCN(C)CCNc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N5O3/c1-22(2)11-10-20-16-9-8-13(12-17(16)24(26)27)18-14-6-4-5-7-15(14)19(25)23(3)21-18/h4-9,12,20H,10-11H2,1-3H3
InChIKeyDPSCHHXSBYZRON-UHFFFAOYSA-N
XLogP2.48
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2-methylphthalazin-1-one (CID 2945620) is 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2-methylphthalazin-1-one is CN(C)CCNc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2-methylphthalazin-1-one?
The InChIKey is DPSCHHXSBYZRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-22(2)11-10-20-16-9-8-13(12-17(16)24(26)27)18-14-6-4-5-7-15(14)19(25)23(3)21-18/h4-9,12,20H,10-11H2,1-3H3.
What are the key properties of 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2-methylphthalazin-1-one?
4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2-methylphthalazin-1-one has a molecular weight of 367.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 2945620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).