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

C16H14N4O4 — CID 3844524

IUPAC4-[4-(2-hydroxyethylamino)-3-nitrophenyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(NCCO)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C16H14N4O4/c21-8-7-17-13-6-5-10(9-14(13)20(23)24)15-11-3-1-2-4-12(11)16(22)19-18-15/h1-6,9,17,21H,7-8H2,(H,19,22)
InChIKeyCLEKGUNLTNZATG-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.90
Rot. Bonds5

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

4-[4-(2-hydroxyethylamino)-3-nitrophenyl]-2H-phthalazin-1-one (PubChem CID 3844524) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethylamino)-3-nitrophenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(2-hydroxyethylamino)-3-nitrophenyl]-2H-phthalazin-1-one
PubChem CID3844524
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name4-[4-(2-hydroxyethylamino)-3-nitrophenyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(NCCO)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C16H14N4O4/c21-8-7-17-13-6-5-10(9-14(13)20(23)24)15-11-3-1-2-4-12(11)16(22)19-18-15/h1-6,9,17,21H,7-8H2,(H,19,22)
InChIKeyCLEKGUNLTNZATG-UHFFFAOYSA-N
XLogP1.90
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.90
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethylamino)-3-nitrophenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-(2-hydroxyethylamino)-3-nitrophenyl]-2H-phthalazin-1-one (CID 3844524) is 4-[4-(2-hydroxyethylamino)-3-nitrophenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-(2-hydroxyethylamino)-3-nitrophenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-(2-hydroxyethylamino)-3-nitrophenyl]-2H-phthalazin-1-one is O=c1[nH]nc(-c2ccc(NCCO)c([N+](=O)[O-])c2)c2ccccc12.
What is the InChIKey of 4-[4-(2-hydroxyethylamino)-3-nitrophenyl]-2H-phthalazin-1-one?
The InChIKey is CLEKGUNLTNZATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c21-8-7-17-13-6-5-10(9-14(13)20(23)24)15-11-3-1-2-4-12(11)16(22)19-18-15/h1-6,9,17,21H,7-8H2,(H,19,22).
What are the key properties of 4-[4-(2-hydroxyethylamino)-3-nitrophenyl]-2H-phthalazin-1-one?
4-[4-(2-hydroxyethylamino)-3-nitrophenyl]-2H-phthalazin-1-one has a molecular weight of 326.31 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethylamino)-3-nitrophenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 3844524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).