[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

C15H18BrN3O3 — CID 18203739

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCN(C(=O)COC(=O)c1cc(Br)c[nH]1)C1(C#N)CCCCC1
InChIInChI=1S/C15H18BrN3O3/c1-19(15(10-17)5-3-2-4-6-15)13(20)9-22-14(21)12-7-11(16)8-18-12/h7-8,18H,2-6,9H2,1H3
InChIKeyDSLJHTWBBUMRTQ-UHFFFAOYSA-N
MW368.23 g/mol
LogP2.62
Rot. Bonds4

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 18203739) has the molecular formula C15H18BrN3O3 and a molecular weight of 368.23 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID18203739
Molecular FormulaC15H18BrN3O3
Molecular Weight368.23 g/mol
Exact Mass367.05
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCN(C(=O)COC(=O)c1cc(Br)c[nH]1)C1(C#N)CCCCC1
InChIInChI=1S/C15H18BrN3O3/c1-19(15(10-17)5-3-2-4-6-15)13(20)9-22-14(21)12-7-11(16)8-18-12/h7-8,18H,2-6,9H2,1H3
InChIKeyDSLJHTWBBUMRTQ-UHFFFAOYSA-N
XLogP2.62
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 18203739) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is CN(C(=O)COC(=O)c1cc(Br)c[nH]1)C1(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is DSLJHTWBBUMRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O3/c1-19(15(10-17)5-3-2-4-6-15)13(20)9-22-14(21)12-7-11(16)8-18-12/h7-8,18H,2-6,9H2,1H3.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 368.23 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18203739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).