carbononitridic bromide;[4-(5-cyano-1-methylpyrrol-2-yl)-2-propan-2-ylphenyl]cyanamide

C17H16BrN5 — CID 159703644

IUPACcarbononitridic bromide;[4-(5-cyano-1-methylpyrrol-2-yl)-2-propan-2-ylphenyl]cyanamide
SMILESCC(C)c1cc(-c2ccc(C#N)n2C)ccc1NC#N.N#CBr
InChIInChI=1S/C16H16N4.CBrN/c1-11(2)14-8-12(4-6-15(14)19-10-18)16-7-5-13(9-17)20(16)3;2-1-3/h4-8,11,19H,1-3H3;
InChIKeyMXXYKMQXEUBPOT-UHFFFAOYSA-N
MW370.25 g/mol
LogP4.44
Rot. Bonds3

About carbononitridic bromide;[4-(5-cyano-1-methylpyrrol-2-yl)-2-propan-2-ylphenyl]cyanamide

carbononitridic bromide;[4-(5-cyano-1-methylpyrrol-2-yl)-2-propan-2-ylphenyl]cyanamide (PubChem CID 159703644) has the molecular formula C17H16BrN5 and a molecular weight of 370.25 g/mol. Its IUPAC name is carbononitridic bromide;[4-(5-cyano-1-methylpyrrol-2-yl)-2-propan-2-ylphenyl]cyanamide.

Molecular Properties

Compound Namecarbononitridic bromide;[4-(5-cyano-1-methylpyrrol-2-yl)-2-propan-2-ylphenyl]cyanamide
PubChem CID159703644
Molecular FormulaC17H16BrN5
Molecular Weight370.25 g/mol
Exact Mass369.06
IUPAC Namecarbononitridic bromide;[4-(5-cyano-1-methylpyrrol-2-yl)-2-propan-2-ylphenyl]cyanamide
SMILESCC(C)c1cc(-c2ccc(C#N)n2C)ccc1NC#N.N#CBr
InChIInChI=1S/C16H16N4.CBrN/c1-11(2)14-8-12(4-6-15(14)19-10-18)16-7-5-13(9-17)20(16)3;2-1-3/h4-8,11,19H,1-3H3;
InChIKeyMXXYKMQXEUBPOT-UHFFFAOYSA-N
XLogP4.44
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[5-(5-cyano-1-methylpyrrol-2-yl)-2-fluorophenyl]-2-methylpropanamide
CID 155809311
5-(4-amino-3-fluorophenyl)-1-methylpyrrole-2-carbonitrile
CID 15604500
N-[4-(5-cyano-1-methylpyrrol-2-yl)phenyl]propane-2-sulfonamide
CID 15604499
5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile
CID 75254568
[5'-(5-cyano-1-methylpyrrol-2-yl)spiro[cyclohexane-1,3'-indole]-2'-yl]cyanamide;N-ethylethanamine
CID 86601520
4-(5-cyano-1-methylpyrrol-2-yl)-N-cyclopropylbenzenesulfonamide
CID 24896574
2-[4-(5-cyano-1-methylpyrrol-2-yl)phenyl]ethanesulfonamide
CID 91298814
5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile
CID 90718539
5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
CID 155806143
5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
CID 11383145
N-[4-(5-cyano-1-methylpyrrol-2-yl)phenyl]-N-cyclohexylformamide
CID 141162334
[5-(cyanoamino)-2,4-dimethylphenyl]cyanamide
CID 54248060

Frequently Asked Questions

What is the IUPAC name of carbononitridic bromide;[4-(5-cyano-1-methylpyrrol-2-yl)-2-propan-2-ylphenyl]cyanamide?
The IUPAC name of carbononitridic bromide;[4-(5-cyano-1-methylpyrrol-2-yl)-2-propan-2-ylphenyl]cyanamide (CID 159703644) is carbononitridic bromide;[4-(5-cyano-1-methylpyrrol-2-yl)-2-propan-2-ylphenyl]cyanamide.
What is the SMILES notation for carbononitridic bromide;[4-(5-cyano-1-methylpyrrol-2-yl)-2-propan-2-ylphenyl]cyanamide?
The canonical SMILES for carbononitridic bromide;[4-(5-cyano-1-methylpyrrol-2-yl)-2-propan-2-ylphenyl]cyanamide is CC(C)c1cc(-c2ccc(C#N)n2C)ccc1NC#N.N#CBr.
What is the InChIKey of carbononitridic bromide;[4-(5-cyano-1-methylpyrrol-2-yl)-2-propan-2-ylphenyl]cyanamide?
The InChIKey is MXXYKMQXEUBPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4.CBrN/c1-11(2)14-8-12(4-6-15(14)19-10-18)16-7-5-13(9-17)20(16)3;2-1-3/h4-8,11,19H,1-3H3;.
What are the key properties of carbononitridic bromide;[4-(5-cyano-1-methylpyrrol-2-yl)-2-propan-2-ylphenyl]cyanamide?
carbononitridic bromide;[4-(5-cyano-1-methylpyrrol-2-yl)-2-propan-2-ylphenyl]cyanamide has a molecular weight of 370.25 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbononitridic bromide;[4-(5-cyano-1-methylpyrrol-2-yl)-2-propan-2-ylphenyl]cyanamide is sourced from PubChem (CID 159703644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).