methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate

C13H13BrN2O2 — CID 46830741

IUPACmethyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate
SMILESCOC(=O)C1=C(C)NN=C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O2/c1-8-12(13(17)18-2)11(7-15-16-8)9-3-5-10(14)6-4-9/h3-7,11,16H,1-2H3/t11-/m0/s1
InChIKeyIMVUGDKAMGDXEU-NSHDSACASA-N
MW309.16 g/mol
LogP2.57
Rot. Bonds2

About methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate

methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate (PubChem CID 46830741) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate
PubChem CID46830741
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Namemethyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate
SMILESCOC(=O)C1=C(C)NN=C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O2/c1-8-12(13(17)18-2)11(7-15-16-8)9-3-5-10(14)6-4-9/h3-7,11,16H,1-2H3/t11-/m0/s1
InChIKeyIMVUGDKAMGDXEU-NSHDSACASA-N
XLogP2.57
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
CID 102125203
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
methyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate
CID 59417113
methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17488582
dimethyl 4-[4-[(4-bromophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3557733
methyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate
CID 135925270
methyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099469
methyl (4R)-2-(4-bromoanilino)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylate chloride
CID 139085395
methyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate
CID 135693583
methyl 5-bromopyridine-2-carboxylate
CID 7016458
methyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2830429
bis(prop-2-enyl) 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 58693486

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate (CID 46830741) is methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate is COC(=O)C1=C(C)NN=C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate?
The InChIKey is IMVUGDKAMGDXEU-NSHDSACASA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-8-12(13(17)18-2)11(7-15-16-8)9-3-5-10(14)6-4-9/h3-7,11,16H,1-2H3/t11-/m0/s1.
What are the key properties of methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate?
methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate has a molecular weight of 309.16 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate is sourced from PubChem (CID 46830741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).