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

C18H18N4O4 — CID 3451614

IUPAC4-[4-(3-hydroxypropylamino)-3-nitrophenyl]-2-methylphthalazin-1-one
SMILESCn1nc(-c2ccc(NCCCO)c([N+](=O)[O-])c2)c2ccccc2c1=O
InChIInChI=1S/C18H18N4O4/c1-21-18(24)14-6-3-2-5-13(14)17(20-21)12-7-8-15(19-9-4-10-23)16(11-12)22(25)26/h2-3,5-8,11,19,23H,4,9-10H2,1H3
InChIKeyCXZQQGAELGAKMH-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.30
Rot. Bonds6

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

4-[4-(3-hydroxypropylamino)-3-nitrophenyl]-2-methylphthalazin-1-one (PubChem CID 3451614) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 4-[4-(3-hydroxypropylamino)-3-nitrophenyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(3-hydroxypropylamino)-3-nitrophenyl]-2-methylphthalazin-1-one
PubChem CID3451614
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name4-[4-(3-hydroxypropylamino)-3-nitrophenyl]-2-methylphthalazin-1-one
SMILESCn1nc(-c2ccc(NCCCO)c([N+](=O)[O-])c2)c2ccccc2c1=O
InChIInChI=1S/C18H18N4O4/c1-21-18(24)14-6-3-2-5-13(14)17(20-21)12-7-8-15(19-9-4-10-23)16(11-12)22(25)26/h2-3,5-8,11,19,23H,4,9-10H2,1H3
InChIKeyCXZQQGAELGAKMH-UHFFFAOYSA-N
XLogP2.30
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxypropylamino)-3-nitrophenyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[4-(3-hydroxypropylamino)-3-nitrophenyl]-2-methylphthalazin-1-one (CID 3451614) is 4-[4-(3-hydroxypropylamino)-3-nitrophenyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[4-(3-hydroxypropylamino)-3-nitrophenyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[4-(3-hydroxypropylamino)-3-nitrophenyl]-2-methylphthalazin-1-one is Cn1nc(-c2ccc(NCCCO)c([N+](=O)[O-])c2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-(3-hydroxypropylamino)-3-nitrophenyl]-2-methylphthalazin-1-one?
The InChIKey is CXZQQGAELGAKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-21-18(24)14-6-3-2-5-13(14)17(20-21)12-7-8-15(19-9-4-10-23)16(11-12)22(25)26/h2-3,5-8,11,19,23H,4,9-10H2,1H3.
What are the key properties of 4-[4-(3-hydroxypropylamino)-3-nitrophenyl]-2-methylphthalazin-1-one?
4-[4-(3-hydroxypropylamino)-3-nitrophenyl]-2-methylphthalazin-1-one has a molecular weight of 354.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxypropylamino)-3-nitrophenyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 3451614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).