methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate

C12H16BrN3O3 — CID 54916661

IUPACmethyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2cc(Br)cn2C)CC1
InChIInChI=1S/C12H16BrN3O3/c1-14-8-9(13)7-10(14)11(17)15-3-5-16(6-4-15)12(18)19-2/h7-8H,3-6H2,1-2H3
InChIKeyIOJRQFYTDLNOJO-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.31
Rot. Bonds1

About methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate

methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate (PubChem CID 54916661) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate
PubChem CID54916661
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Namemethyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2cc(Br)cn2C)CC1
InChIInChI=1S/C12H16BrN3O3/c1-14-8-9(13)7-10(14)11(17)15-3-5-16(6-4-15)12(18)19-2/h7-8H,3-6H2,1-2H3
InChIKeyIOJRQFYTDLNOJO-UHFFFAOYSA-N
XLogP1.31
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Bromo-1H-pyrrol-2-yl)(piperidin-1-yl)methanone
CID 2766365
N,1-dimethyl-N-(prop-2-yn-1-yl)-1H-pyrrole-2-carboxamide
CID 16110301
4-bromo-N-methyl-1H-pyrrole-2-carboxamide
CID 2766364
(4-bromo-1-methyl-1H-pyrrol-2-yl)(4-methylpiperazino)methanone
CID 16412761
Mukanadin C
CID 10704662
2-Methyl-2,3-dihydro-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 10583150
N-[2-(2-bromoanilino)-2-oxoethyl]-N,1-dimethyl-2-pyrrolecarboxamide
CID 24979961
Laughine
CID 11209273
6-Bromo-2-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one
CID 371931
US10689345, Example 173
CID 122598224
4-bromo-1-methyl-1H-pyrrole-2-carbaldehyde
CID 12196701
4-bromo-N,N-dimethylpyridine-2-carboxamide
CID 23436938

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate (CID 54916661) is methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)c2cc(Br)cn2C)CC1.
What is the InChIKey of methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is IOJRQFYTDLNOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-14-8-9(13)7-10(14)11(17)15-3-5-16(6-4-15)12(18)19-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate?
methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 330.18 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 54916661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).