4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide

C14H20BrN3O — CID 54877538

IUPAC4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide
SMILESCC(C)N(CCC#N)C(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C14H20BrN3O/c1-10(2)17(7-5-6-16)14(19)13-8-12(15)9-18(13)11(3)4/h8-11H,5,7H2,1-4H3
InChIKeyQUWNSVKRBIVOLZ-UHFFFAOYSA-N
MW326.24 g/mol
LogP3.60
Rot. Bonds5

About 4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide

4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide (PubChem CID 54877538) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide
PubChem CID54877538
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide
SMILESCC(C)N(CCC#N)C(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C14H20BrN3O/c1-10(2)17(7-5-6-16)14(19)13-8-12(15)9-18(13)11(3)4/h8-11H,5,7H2,1-4H3
InChIKeyQUWNSVKRBIVOLZ-UHFFFAOYSA-N
XLogP3.60
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide (CID 54877538) is 4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide is CC(C)N(CCC#N)C(=O)c1cc(Br)cn1C(C)C.
What is the InChIKey of 4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide?
The InChIKey is QUWNSVKRBIVOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-10(2)17(7-5-6-16)14(19)13-8-12(15)9-18(13)11(3)4/h8-11H,5,7H2,1-4H3.
What are the key properties of 4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide?
4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide has a molecular weight of 326.24 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 54877538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).