(2S)-3-(4-bromo-1-ethylpyrrol-2-yl)-2-cyano-N-methyl-3-oxopropanamide

C11H12BrN3O2 — CID 98130561

IUPAC(2S)-3-(4-bromo-1-ethylpyrrol-2-yl)-2-cyano-N-methyl-3-oxopropanamide
SMILESCCn1cc(Br)cc1C(=O)[C@H](C#N)C(=O)NC
InChIInChI=1S/C11H12BrN3O2/c1-3-15-6-7(12)4-9(15)10(16)8(5-13)11(17)14-2/h4,6,8H,3H2,1-2H3,(H,14,17)/t8-/m0/s1
InChIKeyZUKYJLHGRCTWQT-QMMMGPOBSA-N
MW298.14 g/mol
LogP1.34
Rot. Bonds4

About (2S)-3-(4-bromo-1-ethylpyrrol-2-yl)-2-cyano-N-methyl-3-oxopropanamide

(2S)-3-(4-bromo-1-ethylpyrrol-2-yl)-2-cyano-N-methyl-3-oxopropanamide (PubChem CID 98130561) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is (2S)-3-(4-bromo-1-ethylpyrrol-2-yl)-2-cyano-N-methyl-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-3-(4-bromo-1-ethylpyrrol-2-yl)-2-cyano-N-methyl-3-oxopropanamide
PubChem CID98130561
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name(2S)-3-(4-bromo-1-ethylpyrrol-2-yl)-2-cyano-N-methyl-3-oxopropanamide
SMILESCCn1cc(Br)cc1C(=O)[C@H](C#N)C(=O)NC
InChIInChI=1S/C11H12BrN3O2/c1-3-15-6-7(12)4-9(15)10(16)8(5-13)11(17)14-2/h4,6,8H,3H2,1-2H3,(H,14,17)/t8-/m0/s1
InChIKeyZUKYJLHGRCTWQT-QMMMGPOBSA-N
XLogP1.34
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
4-bromo-1-ethyl-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]pyrrole-2-carboxamide
CID 113248361
4-bromo-1-ethyl-N-(3-methylbutan-2-yl)pyrrole-2-carboxamide
CID 43641426
4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide
CID 43640915
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43639540
4-bromo-1-ethyl-N-hexan-2-ylpyrrole-2-carboxamide
CID 62199870
4-bromo-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83031512
4-bromo-N,N,1-triethylpyrrole-2-carboxamide
CID 43640587
4-bromo-N-(5-bromo-2-cyanophenyl)-1-ethylpyrrole-2-carboxamide
CID 104880407
4-bromo-N-[1-(methylamino)-1-oxopropan-2-yl]-1-propylpyrrole-2-carboxamide
CID 54950997
N-[(2S)-1-aminopropan-2-yl]-4-bromo-1-ethylpyrrole-2-carboxamide
CID 120508288
4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide
CID 61249801

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromo-1-ethylpyrrol-2-yl)-2-cyano-N-methyl-3-oxopropanamide?
The IUPAC name of (2S)-3-(4-bromo-1-ethylpyrrol-2-yl)-2-cyano-N-methyl-3-oxopropanamide (CID 98130561) is (2S)-3-(4-bromo-1-ethylpyrrol-2-yl)-2-cyano-N-methyl-3-oxopropanamide.
What is the SMILES notation for (2S)-3-(4-bromo-1-ethylpyrrol-2-yl)-2-cyano-N-methyl-3-oxopropanamide?
The canonical SMILES for (2S)-3-(4-bromo-1-ethylpyrrol-2-yl)-2-cyano-N-methyl-3-oxopropanamide is CCn1cc(Br)cc1C(=O)[C@H](C#N)C(=O)NC.
What is the InChIKey of (2S)-3-(4-bromo-1-ethylpyrrol-2-yl)-2-cyano-N-methyl-3-oxopropanamide?
The InChIKey is ZUKYJLHGRCTWQT-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c1-3-15-6-7(12)4-9(15)10(16)8(5-13)11(17)14-2/h4,6,8H,3H2,1-2H3,(H,14,17)/t8-/m0/s1.
What are the key properties of (2S)-3-(4-bromo-1-ethylpyrrol-2-yl)-2-cyano-N-methyl-3-oxopropanamide?
(2S)-3-(4-bromo-1-ethylpyrrol-2-yl)-2-cyano-N-methyl-3-oxopropanamide has a molecular weight of 298.14 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromo-1-ethylpyrrol-2-yl)-2-cyano-N-methyl-3-oxopropanamide is sourced from PubChem (CID 98130561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).