N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide

C14H15N3O2 — CID 115969083

IUPACN-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESC=C(C)CN(C)C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H15N3O2/c1-9(2)8-17(3)14(19)12-10-6-4-5-7-11(10)13(18)16-15-12/h4-7H,1,8H2,2-3H3,(H,16,18)
InChIKeyCJJGDTKEELNTBE-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.57
Rot. Bonds3

About N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide

N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 115969083) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID115969083
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC NameN-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESC=C(C)CN(C)C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H15N3O2/c1-9(2)8-17(3)14(19)12-10-6-4-5-7-11(10)13(18)16-15-12/h4-7H,1,8H2,2-3H3,(H,16,18)
InChIKeyCJJGDTKEELNTBE-UHFFFAOYSA-N
XLogP1.57
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(2-methylpropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43420954
N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 43583066
N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 18111460
N-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide
CID 64510670
N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-3H-phthalazine-1-carboxamide
CID 27848904
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 32567639
N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide
CID 27788102
N-[(3-fluorophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 18113901
N-butyl-N-ethyl-4-oxo-3H-phthalazine-1-carboxamide
CID 5220186
N-ethyl-N-(2-hydroxy-2-methylpropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 79377425
ethyl 2-[ethyl-(4-oxo-3H-phthalazine-1-carbonyl)amino]acetate
CID 78901933
N-methyl-4-oxo-N-pyridin-4-yl-3H-phthalazine-1-carboxamide
CID 106936708

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide (CID 115969083) is N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide is C=C(C)CN(C)C(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is CJJGDTKEELNTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-9(2)8-17(3)14(19)12-10-6-4-5-7-11(10)13(18)16-15-12/h4-7H,1,8H2,2-3H3,(H,16,18).
What are the key properties of N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide?
N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 257.29 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 115969083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).