(4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate

C16H11ClN2O3 — CID 2667172

IUPAC(4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)Oc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C16H11ClN2O3/c1-19-15(20)13-5-3-2-4-12(13)14(18-19)16(21)22-11-8-6-10(17)7-9-11/h2-9H,1H3
InChIKeyHBMFSPBFEZDGBD-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.81
Rot. Bonds2

About (4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate

(4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2667172) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is (4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2667172
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name(4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)Oc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C16H11ClN2O3/c1-19-15(20)13-5-3-2-4-12(13)14(18-19)16(21)22-11-8-6-10(17)7-9-11/h2-9H,1H3
InChIKeyHBMFSPBFEZDGBD-UHFFFAOYSA-N
XLogP2.81
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.81
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

[4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 18266754
naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2634017
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858
(6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2634118
(4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8802715
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486412
(2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8879889
(2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8881593
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4813581
(4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7688808
(3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7959542
(4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7688803

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate (CID 2667172) is (4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)Oc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of (4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is HBMFSPBFEZDGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c1-19-15(20)13-5-3-2-4-12(13)14(18-19)16(21)22-11-8-6-10(17)7-9-11/h2-9H,1H3.
What are the key properties of (4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate?
(4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 314.73 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2667172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).