3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide

C13H13N3O2 — CID 2449801

IUPAC3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide
SMILESC=CCNC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C13H13N3O2/c1-3-8-14-12(17)11-9-6-4-5-7-10(9)13(18)16(2)15-11/h3-7H,1,8H2,2H3,(H,14,17)
InChIKeyLRTLVJDWLYPLBU-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.85
Rot. Bonds3

About 3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide

3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide (PubChem CID 2449801) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide
PubChem CID2449801
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide
SMILESC=CCNC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C13H13N3O2/c1-3-8-14-12(17)11-9-6-4-5-7-10(9)13(18)16(2)15-11/h3-7H,1,8H2,2H3,(H,14,17)
InChIKeyLRTLVJDWLYPLBU-UHFFFAOYSA-N
XLogP0.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-oxo-N-(2-phenylpropyl)phthalazine-1-carboxamide
CID 17400170
3-methyl-4-oxo-N-[2-oxo-2-(propylamino)ethyl]phthalazine-1-carboxamide
CID 9163172
N-(1H-benzimidazol-2-ylmethyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 18105049
3-methyl-4-oxo-N'-(2-phenylacetyl)phthalazine-1-carbohydrazide
CID 7750621
N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 18110420
1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea
CID 8747100
3-methyl-4-oxo-N-[(4-sulfamoylphenyl)methyl]phthalazine-1-carboxamide
CID 3682104
N-(3,5-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2710143
3-methyl-4-oxo-N-[2-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
CID 18075195
3-methyl-N-[(2S)-6-methylheptan-2-yl]-4-oxophthalazine-1-carboxamide
CID 2644365
3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide
CID 18777449
N-(2-indol-1-ylethyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 71705958

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide (CID 2449801) is 3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide is C=CCNC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of 3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide?
The InChIKey is LRTLVJDWLYPLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-3-8-14-12(17)11-9-6-4-5-7-10(9)13(18)16(2)15-11/h3-7H,1,8H2,2H3,(H,14,17).
What are the key properties of 3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide?
3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide has a molecular weight of 243.27 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide is sourced from PubChem (CID 2449801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).