4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one

C21H24N4O3 — CID 143806195

IUPAC4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one
SMILESCCCCCN(CC)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O3/c1-3-5-8-13-24(4-2)18-12-11-15(14-19(18)25(27)28)20-16-9-6-7-10-17(16)21(26)23-22-20/h6-7,9-12,14H,3-5,8,13H2,1-2H3,(H,23,26)
InChIKeyOEOWOJTXXWGXFM-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.51
Rot. Bonds8

About 4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one

4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one (PubChem CID 143806195) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one
PubChem CID143806195
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one
SMILESCCCCCN(CC)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O3/c1-3-5-8-13-24(4-2)18-12-11-15(14-19(18)25(27)28)20-16-9-6-7-10-17(16)21(26)23-22-20/h6-7,9-12,14H,3-5,8,13H2,1-2H3,(H,23,26)
InChIKeyOEOWOJTXXWGXFM-UHFFFAOYSA-N
XLogP4.51
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2H-phthalazin-1-one
CID 3660521
4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one
CID 7066731
4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one
CID 169326568
N,N-diheptyl-2-nitroaniline
CID 139722585
2-nitro-N,N-dioctylaniline
CID 138786720
4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one
CID 143806196
4-(4-butylphenyl)-2H-phthalazin-1-one
CID 28901933
4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one
CID 143806199
N,N-dibutyl-2,4-dinitroaniline
CID 15758071
4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one
CID 3530220
N,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline
CID 118668773
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide
CID 23449679

Frequently Asked Questions

What is the IUPAC name of 4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one (CID 143806195) is 4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one is CCCCCN(CC)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one?
The InChIKey is OEOWOJTXXWGXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-3-5-8-13-24(4-2)18-12-11-15(14-19(18)25(27)28)20-16-9-6-7-10-17(16)21(26)23-22-20/h6-7,9-12,14H,3-5,8,13H2,1-2H3,(H,23,26).
What are the key properties of 4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one?
4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one has a molecular weight of 380.45 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 143806195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).