[2-(2-bromoanilino)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate

C14H12BrN3O4 — CID 55734600

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2ccccc2Br)ccc1=O
InChIInChI=1S/C14H12BrN3O4/c1-18-13(20)7-6-11(17-18)14(21)22-8-12(19)16-10-5-3-2-4-9(10)15/h2-7H,8H2,1H3,(H,16,19)
InChIKeyUFMBMJAHNYFGER-UHFFFAOYSA-N
MW366.17 g/mol
LogP1.34
Rot. Bonds4

About [2-(2-bromoanilino)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate

[2-(2-bromoanilino)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 55734600) has the molecular formula C14H12BrN3O4 and a molecular weight of 366.17 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
PubChem CID55734600
Molecular FormulaC14H12BrN3O4
Molecular Weight366.17 g/mol
Exact Mass365.00
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2ccccc2Br)ccc1=O
InChIInChI=1S/C14H12BrN3O4/c1-18-13(20)7-6-11(17-18)14(21)22-8-12(19)16-10-5-3-2-4-9(10)15/h2-7H,8H2,1H3,(H,16,19)
InChIKeyUFMBMJAHNYFGER-UHFFFAOYSA-N
XLogP1.34
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734631
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55999619
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55361814
[2-(2-bromoanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987566
[2-(2-benzoylanilino)-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 30696795
[2-(2-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2396477
[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563236
[2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519508
(2-anilino-2-oxoethyl) 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080248
[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793011
[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520073
[2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368314

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate (CID 55734600) is [2-(2-bromoanilino)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate is Cn1nc(C(=O)OCC(=O)Nc2ccccc2Br)ccc1=O.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is UFMBMJAHNYFGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O4/c1-18-13(20)7-6-11(17-18)14(21)22-8-12(19)16-10-5-3-2-4-9(10)15/h2-7H,8H2,1H3,(H,16,19).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
[2-(2-bromoanilino)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 366.17 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 55734600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).