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

C17H16N4O4 — CID 4235476

IUPAC4-[4-(2-hydroxypropylamino)-3-nitrophenyl]-2H-phthalazin-1-one
SMILESCC(O)CNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O4/c1-10(22)9-18-14-7-6-11(8-15(14)21(24)25)16-12-4-2-3-5-13(12)17(23)20-19-16/h2-8,10,18,22H,9H2,1H3,(H,20,23)
InChIKeyMSMUMJGQQLOQDN-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.29
Rot. Bonds5

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

4-[4-(2-hydroxypropylamino)-3-nitrophenyl]-2H-phthalazin-1-one (PubChem CID 4235476) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-[4-(2-hydroxypropylamino)-3-nitrophenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(2-hydroxypropylamino)-3-nitrophenyl]-2H-phthalazin-1-one
PubChem CID4235476
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name4-[4-(2-hydroxypropylamino)-3-nitrophenyl]-2H-phthalazin-1-one
SMILESCC(O)CNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O4/c1-10(22)9-18-14-7-6-11(8-15(14)21(24)25)16-12-4-2-3-5-13(12)17(23)20-19-16/h2-8,10,18,22H,9H2,1H3,(H,20,23)
InChIKeyMSMUMJGQQLOQDN-UHFFFAOYSA-N
XLogP2.29
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.29
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-hydroxypropylamino)-3-nitrophenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-(2-hydroxypropylamino)-3-nitrophenyl]-2H-phthalazin-1-one (CID 4235476) is 4-[4-(2-hydroxypropylamino)-3-nitrophenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-(2-hydroxypropylamino)-3-nitrophenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-(2-hydroxypropylamino)-3-nitrophenyl]-2H-phthalazin-1-one is CC(O)CNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-(2-hydroxypropylamino)-3-nitrophenyl]-2H-phthalazin-1-one?
The InChIKey is MSMUMJGQQLOQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-10(22)9-18-14-7-6-11(8-15(14)21(24)25)16-12-4-2-3-5-13(12)17(23)20-19-16/h2-8,10,18,22H,9H2,1H3,(H,20,23).
What are the key properties of 4-[4-(2-hydroxypropylamino)-3-nitrophenyl]-2H-phthalazin-1-one?
4-[4-(2-hydroxypropylamino)-3-nitrophenyl]-2H-phthalazin-1-one has a molecular weight of 340.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxypropylamino)-3-nitrophenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 4235476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).