(6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate

C20H13BrN2O3 — CID 2634118

IUPAC(6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)Oc2ccc3cc(Br)ccc3c2)c2ccccc2c1=O
InChIInChI=1S/C20H13BrN2O3/c1-23-19(24)17-5-3-2-4-16(17)18(22-23)20(25)26-15-9-7-12-10-14(21)8-6-13(12)11-15/h2-11H,1H3
InChIKeyHPCVAMCGNAWRHC-UHFFFAOYSA-N
MW409.24 g/mol
LogP4.07
Rot. Bonds2

About (6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate

(6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2634118) has the molecular formula C20H13BrN2O3 and a molecular weight of 409.24 g/mol. Its IUPAC name is (6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2634118
Molecular FormulaC20H13BrN2O3
Molecular Weight409.24 g/mol
Exact Mass408.01
IUPAC Name(6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)Oc2ccc3cc(Br)ccc3c2)c2ccccc2c1=O
InChIInChI=1S/C20H13BrN2O3/c1-23-19(24)17-5-3-2-4-16(17)18(22-23)20(25)26-15-9-7-12-10-14(21)8-6-13(12)11-15/h2-11H,1H3
InChIKeyHPCVAMCGNAWRHC-UHFFFAOYSA-N
XLogP4.07
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 54.07
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

naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2634017
(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
(4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8802715
N-(3-bromophenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 3525242
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
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509878
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4813581
(3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 9097297
(2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8881593

Frequently Asked Questions

What is the IUPAC name of (6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate (CID 2634118) is (6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)Oc2ccc3cc(Br)ccc3c2)c2ccccc2c1=O.
What is the InChIKey of (6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is HPCVAMCGNAWRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2O3/c1-23-19(24)17-5-3-2-4-16(17)18(22-23)20(25)26-15-9-7-12-10-14(21)8-6-13(12)11-15/h2-11H,1H3.
What are the key properties of (6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate?
(6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 409.24 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2634118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).