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

C18H19N5O3 — CID 3660521

IUPAC4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2H-phthalazin-1-one
SMILESCN(C)CCNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N5O3/c1-22(2)10-9-19-15-8-7-12(11-16(15)23(25)26)17-13-5-3-4-6-14(13)18(24)21-20-17/h3-8,11,19H,9-10H2,1-2H3,(H,21,24)
InChIKeySDWLYVXREUSDDA-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.47
Rot. Bonds6

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

4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2H-phthalazin-1-one (PubChem CID 3660521) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2H-phthalazin-1-one
PubChem CID3660521
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2H-phthalazin-1-one
SMILESCN(C)CCNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N5O3/c1-22(2)10-9-19-15-8-7-12(11-16(15)23(25)26)17-13-5-3-4-6-14(13)18(24)21-20-17/h3-8,11,19H,9-10H2,1-2H3,(H,21,24)
InChIKeySDWLYVXREUSDDA-UHFFFAOYSA-N
XLogP2.47
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one
CID 3530220
4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one
CID 7066731
4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one
CID 143806195
4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one
CID 169326568
4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one
CID 143806196
[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]methanol
CID 122538724
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
4-(dimethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449483
N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine
CID 114089224
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine
CID 9280789

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2H-phthalazin-1-one (CID 3660521) is 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2H-phthalazin-1-one is CN(C)CCNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2H-phthalazin-1-one?
The InChIKey is SDWLYVXREUSDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-22(2)10-9-19-15-8-7-12(11-16(15)23(25)26)17-13-5-3-4-6-14(13)18(24)21-20-17/h3-8,11,19H,9-10H2,1-2H3,(H,21,24).
What are the key properties of 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2H-phthalazin-1-one?
4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2H-phthalazin-1-one has a molecular weight of 353.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 3660521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).