naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate

C20H14N2O3 — CID 2634017

IUPACnaphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)Oc2ccc3ccccc3c2)c2ccccc2c1=O
InChIInChI=1S/C20H14N2O3/c1-22-19(23)17-9-5-4-8-16(17)18(21-22)20(24)25-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3
InChIKeyBVMZVSHSAGJIOY-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.31
Rot. Bonds2

About naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate

naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2634017) has the molecular formula C20H14N2O3 and a molecular weight of 330.34 g/mol. Its IUPAC name is naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Namenaphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2634017
Molecular FormulaC20H14N2O3
Molecular Weight330.34 g/mol
Exact Mass330.10
IUPAC Namenaphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)Oc2ccc3ccccc3c2)c2ccccc2c1=O
InChIInChI=1S/C20H14N2O3/c1-22-19(23)17-9-5-4-8-16(17)18(21-22)20(24)25-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3
InChIKeyBVMZVSHSAGJIOY-UHFFFAOYSA-N
XLogP3.31
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2634118
(4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2667172
[4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 18266754
(2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8879889
3-methyl-N'-(2-naphthalen-2-yloxypropanoyl)-4-oxophthalazine-1-carbohydrazide
CID 4805664
3-methyl-N'-[(2S)-2-naphthalen-2-yloxypropanoyl]-4-oxophthalazine-1-carbohydrazide
CID 7927312
(4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8802715
N,3-dimethyl-N-naphthalen-2-yl-4-oxophthalazine-1-carboxamide
CID 18270358
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4813581
N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-2-naphthalen-2-yloxyacetamide
CID 90489974
(2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8881593
(3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 9097297

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate (CID 2634017) is naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)Oc2ccc3ccccc3c2)c2ccccc2c1=O.
What is the InChIKey of naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is BVMZVSHSAGJIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3/c1-22-19(23)17-9-5-4-8-16(17)18(21-22)20(24)25-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3.
What are the key properties of naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate?
naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2634017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).