4-bromo-N-(2-cyanopropyl)-N-ethyl-1-methylpyrrole-2-carboxamide

C12H16BrN3O — CID 54878056

IUPAC4-bromo-N-(2-cyanopropyl)-N-ethyl-1-methylpyrrole-2-carboxamide
SMILESCCN(CC(C)C#N)C(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H16BrN3O/c1-4-16(7-9(2)6-14)12(17)11-5-10(13)8-15(11)3/h5,8-9H,4,7H2,1-3H3
InChIKeyWAROAAKWBZOGDB-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.41
Rot. Bonds4

About 4-bromo-N-(2-cyanopropyl)-N-ethyl-1-methylpyrrole-2-carboxamide

4-bromo-N-(2-cyanopropyl)-N-ethyl-1-methylpyrrole-2-carboxamide (PubChem CID 54878056) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-bromo-N-(2-cyanopropyl)-N-ethyl-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-cyanopropyl)-N-ethyl-1-methylpyrrole-2-carboxamide
PubChem CID54878056
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name4-bromo-N-(2-cyanopropyl)-N-ethyl-1-methylpyrrole-2-carboxamide
SMILESCCN(CC(C)C#N)C(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H16BrN3O/c1-4-16(7-9(2)6-14)12(17)11-5-10(13)8-15(11)3/h5,8-9H,4,7H2,1-3H3
InChIKeyWAROAAKWBZOGDB-UHFFFAOYSA-N
XLogP2.41
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-ethyl-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide
CID 43432093
4-bromo-N-(2-cyanopropyl)-1-cyclopropyl-N-ethylpyrrole-2-carboxamide
CID 54878068
4-bromo-N-ethyl-1-methyl-N-propan-2-ylpyrrole-2-carboxamide
CID 43641486
6-bromo-N-(2-cyanopropyl)-N-ethylnaphthalene-2-carboxamide
CID 115283254
4-bromo-N-ethyl-N-(2-methylpropyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43641536
3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 119189960
4-amino-N-(2-cyanopropyl)-N-ethyl-1-methylpyrazole-3-carboxamide
CID 65354168
4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
CID 63237164
3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 103841866
N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide
CID 61041488
4-bromo-N-ethyl-1-methyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 60698343
N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide
CID 113358258

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyanopropyl)-N-ethyl-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(2-cyanopropyl)-N-ethyl-1-methylpyrrole-2-carboxamide (CID 54878056) is 4-bromo-N-(2-cyanopropyl)-N-ethyl-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-cyanopropyl)-N-ethyl-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(2-cyanopropyl)-N-ethyl-1-methylpyrrole-2-carboxamide is CCN(CC(C)C#N)C(=O)c1cc(Br)cn1C.
What is the InChIKey of 4-bromo-N-(2-cyanopropyl)-N-ethyl-1-methylpyrrole-2-carboxamide?
The InChIKey is WAROAAKWBZOGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-4-16(7-9(2)6-14)12(17)11-5-10(13)8-15(11)3/h5,8-9H,4,7H2,1-3H3.
What are the key properties of 4-bromo-N-(2-cyanopropyl)-N-ethyl-1-methylpyrrole-2-carboxamide?
4-bromo-N-(2-cyanopropyl)-N-ethyl-1-methylpyrrole-2-carboxamide has a molecular weight of 298.18 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-cyanopropyl)-N-ethyl-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 54878056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).