benzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate

C19H14Cl2N2O3 — CID 12881642

IUPACbenzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate
SMILESCc1c(Cl)cc(-c2ccc(=O)n(C(=O)OCc3ccccc3)n2)cc1Cl
InChIInChI=1S/C19H14Cl2N2O3/c1-12-15(20)9-14(10-16(12)21)17-7-8-18(24)23(22-17)19(25)26-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyHFYRNGCBWSQUCQ-UHFFFAOYSA-N
MW389.24 g/mol
LogP4.71
Rot. Bonds3

About benzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate

benzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate (PubChem CID 12881642) has the molecular formula C19H14Cl2N2O3 and a molecular weight of 389.24 g/mol. Its IUPAC name is benzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate
PubChem CID12881642
Molecular FormulaC19H14Cl2N2O3
Molecular Weight389.24 g/mol
Exact Mass388.04
IUPAC Namebenzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate
SMILESCc1c(Cl)cc(-c2ccc(=O)n(C(=O)OCc3ccccc3)n2)cc1Cl
InChIInChI=1S/C19H14Cl2N2O3/c1-12-15(20)9-14(10-16(12)21)17-7-8-18(24)23(22-17)19(25)26-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyHFYRNGCBWSQUCQ-UHFFFAOYSA-N
XLogP4.71
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate
CID 101178651
benzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate
CID 7663454
benzyl 2-(3,5-dichloro-2-methyl-6-oxopyrazin-1-yl)acetate
CID 10663926
dibenzyl triazole-1,5-dicarboxylate
CID 170210626
dibenzyl 5-methyltriazole-2,4-dicarboxylate
CID 134511510
ethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate
CID 21454039
N-benzyl-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7666195
benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate
CID 102041280
benzyl N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 10066042
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate
CID 10664236
benzyl 2-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]propanoate
CID 23937732

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate?
The IUPAC name of benzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate (CID 12881642) is benzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate.
What is the SMILES notation for benzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate?
The canonical SMILES for benzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate is Cc1c(Cl)cc(-c2ccc(=O)n(C(=O)OCc3ccccc3)n2)cc1Cl.
What is the InChIKey of benzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate?
The InChIKey is HFYRNGCBWSQUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O3/c1-12-15(20)9-14(10-16(12)21)17-7-8-18(24)23(22-17)19(25)26-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of benzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate?
benzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate has a molecular weight of 389.24 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate is sourced from PubChem (CID 12881642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).