4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide

C11H11BrN4O — CID 43640915

IUPAC4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)N(CC#N)CC#N
InChIInChI=1S/C11H11BrN4O/c1-2-15-8-9(12)7-10(15)11(17)16(5-3-13)6-4-14/h7-8H,2,5-6H2,1H3
InChIKeyOQFUJAYBOVFCPV-UHFFFAOYSA-N
MW295.14 g/mol
LogP1.76
Rot. Bonds4

About 4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide

4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide (PubChem CID 43640915) has the molecular formula C11H11BrN4O and a molecular weight of 295.14 g/mol. Its IUPAC name is 4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide
PubChem CID43640915
Molecular FormulaC11H11BrN4O
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC Name4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)N(CC#N)CC#N
InChIInChI=1S/C11H11BrN4O/c1-2-15-8-9(12)7-10(15)11(17)16(5-3-13)6-4-14/h7-8H,2,5-6H2,1H3
InChIKeyOQFUJAYBOVFCPV-UHFFFAOYSA-N
XLogP1.76
TPSA72.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N,N,1-triethylpyrrole-2-carboxamide
CID 43640587
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802782
N-(3-amino-2,2-dimethylpropyl)-4-bromo-1-ethyl-N-propylpyrrole-2-carboxamide
CID 79668013
N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide
CID 61041488
4-bromo-N-(4-cyanophenyl)-N-methyl-1-propylpyrrole-2-carboxamide
CID 62982520
4-bromo-1-ethyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrrole-2-carboxamide
CID 62728053
(2S)-3-(4-bromo-1-ethylpyrrol-2-yl)-2-cyano-N-methyl-3-oxopropanamide
CID 98130561
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N,1-diethylpyrrole-2-carboxamide
CID 60955577
4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide
CID 63224601
4-bromo-N,N-dibutyl-1-propylpyrrole-2-carboxamide
CID 43641393
4-bromo-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83031512

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide (CID 43640915) is 4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)N(CC#N)CC#N.
What is the InChIKey of 4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide?
The InChIKey is OQFUJAYBOVFCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O/c1-2-15-8-9(12)7-10(15)11(17)16(5-3-13)6-4-14/h7-8H,2,5-6H2,1H3.
What are the key properties of 4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide?
4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide has a molecular weight of 295.14 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 43640915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).