(2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C19H18N2O3 — CID 78776939

IUPAC(2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCc1ccccc1OC(=O)c1nn(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C19H18N2O3/c1-12(2)21-18(22)15-10-6-5-9-14(15)17(20-21)19(23)24-16-11-7-4-8-13(16)3/h4-12H,1-3H3
InChIKeyXLBRZPDKCYNRCK-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.51
Rot. Bonds3

About (2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

(2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 78776939) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID78776939
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCc1ccccc1OC(=O)c1nn(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C19H18N2O3/c1-12(2)21-18(22)15-10-6-5-9-14(15)17(20-21)19(23)24-16-11-7-4-8-13(16)3/h4-12H,1-3H3
InChIKeyXLBRZPDKCYNRCK-UHFFFAOYSA-N
XLogP3.51
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 51146939
(2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 51149613
(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 4541590
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 5027890
(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135
[4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 71944363
(1-cyclopropylcyclopropyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 71859626
2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3908991
N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 55341302
2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 87044428
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46818084
N-[(4-fluorophenyl)methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2592153

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of (2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 78776939) is (2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for (2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for (2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is Cc1ccccc1OC(=O)c1nn(C(C)C)c(=O)c2ccccc12.
What is the InChIKey of (2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is XLBRZPDKCYNRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-12(2)21-18(22)15-10-6-5-9-14(15)17(20-21)19(23)24-16-11-7-4-8-13(16)3/h4-12H,1-3H3.
What are the key properties of (2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
(2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 78776939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).