N-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]propanamide

C12H17N3O2 — CID 59751882

IUPACN-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]propanamide
SMILESCCC(=O)NCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C12H17N3O2/c1-2-11(16)13-7-10-8-5-3-4-6-9(8)12(17)15-14-10/h2-7H2,1H3,(H,13,16)(H,15,17)
InChIKeyCIFDIVUGXICHNE-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.67
Rot. Bonds3

About N-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]propanamide

N-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]propanamide (PubChem CID 59751882) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]propanamide.

Molecular Properties

Compound NameN-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]propanamide
PubChem CID59751882
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]propanamide
SMILESCCC(=O)NCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C12H17N3O2/c1-2-11(16)13-7-10-8-5-3-4-6-9(8)12(17)15-14-10/h2-7H2,1H3,(H,13,16)(H,15,17)
InChIKeyCIFDIVUGXICHNE-UHFFFAOYSA-N
XLogP0.67
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]propanamide?
The IUPAC name of N-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]propanamide (CID 59751882) is N-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]propanamide.
What is the SMILES notation for N-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]propanamide?
The canonical SMILES for N-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]propanamide is CCC(=O)NCc1n[nH]c(=O)c2c1CCCC2.
What is the InChIKey of N-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]propanamide?
The InChIKey is CIFDIVUGXICHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-11(16)13-7-10-8-5-3-4-6-9(8)12(17)15-14-10/h2-7H2,1H3,(H,13,16)(H,15,17).
What are the key properties of N-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]propanamide?
N-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]propanamide has a molecular weight of 235.29 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]propanamide is sourced from PubChem (CID 59751882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).