[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

C17H14BrN5O3 — CID 2535996

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c(Br)c1
InChIInChI=1S/C17H14BrN5O3/c1-11-2-7-15(14(18)8-11)20-16(24)9-26-17(25)12-3-5-13(6-4-12)23-10-19-21-22-23/h2-8,10H,9H2,1H3,(H,20,24)
InChIKeySCFGKGRYDTTZGX-UHFFFAOYSA-N
MW416.24 g/mol
LogP2.53
Rot. Bonds5

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (PubChem CID 2535996) has the molecular formula C17H14BrN5O3 and a molecular weight of 416.24 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
PubChem CID2535996
Molecular FormulaC17H14BrN5O3
Molecular Weight416.24 g/mol
Exact Mass415.03
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c(Br)c1
InChIInChI=1S/C17H14BrN5O3/c1-11-2-7-15(14(18)8-11)20-16(24)9-26-17(25)12-3-5-13(6-4-12)23-10-19-21-22-23/h2-8,10H,9H2,1H3,(H,20,24)
InChIKeySCFGKGRYDTTZGX-UHFFFAOYSA-N
XLogP2.53
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 9455525
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535658
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2350848
[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 29387354
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609022
ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate
CID 34569554
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
CID 2443222
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556975
ethyl 4-[[2-[4-(tetrazol-1-yl)phenoxy]acetyl]amino]benzoate
CID 1259832
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2668636

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (CID 2535996) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is SCFGKGRYDTTZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O3/c1-11-2-7-15(14(18)8-11)20-16(24)9-26-17(25)12-3-5-13(6-4-12)23-10-19-21-22-23/h2-8,10H,9H2,1H3,(H,20,24).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 416.24 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2535996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).