4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile

C13H11BrN2 — CID 91672986

IUPAC4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(Br)c(-c2ccccc2)n1C
InChIInChI=1S/C13H11BrN2/c1-9-11(8-15)12(14)13(16(9)2)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyPGZDGJOVIVISJX-UHFFFAOYSA-N
MW275.15 g/mol
LogP3.63
Rot. Bonds1

About 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile

4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile (PubChem CID 91672986) has the molecular formula C13H11BrN2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile
PubChem CID91672986
Molecular FormulaC13H11BrN2
Molecular Weight275.15 g/mol
Exact Mass274.01
IUPAC Name4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(Br)c(-c2ccccc2)n1C
InChIInChI=1S/C13H11BrN2/c1-9-11(8-15)12(14)13(16(9)2)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyPGZDGJOVIVISJX-UHFFFAOYSA-N
XLogP3.63
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Pyrrole, 1-(p-bromophenyl)-2-methyl-5-phenyl-
CID 122758
5-{4-[(1E)-N-hydroxyethanimidoyl]phenyl}-1-methyl-1H-pyrrole-2-carbonitrile
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(Z)-3-(1-methylpyrrol-2-yl)-2-phenylprop-2-enenitrile
CID 5738268
1-(4-Cyanophenyl)-2,5-dimethylpyrrole
CID 3787857
3-[5-(4-bromophenyl)-1-methyl-1H-pyrrol-2-yl]-2-cyano-2-propenethioamide
CID 941720
5-[4-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenyl]-1-methylpyrrole-2-carbonitrile
CID 49862351
1-Benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 56837418
5-(4-aminophenyl)-1-methyl-1H-pyrrole-2-carbonitrile
CID 16050430
3-Bromo-1,2-dimethyl-1H-indole
CID 11299039
2,4-Dibromo-5-phenyl-1-(1-phenylethyl)-3-(trifluoromethyl)pyrrole
CID 141515078
2-(2,5-dimethyl-1H-pyrrol-1-yl)benzenecarbonitrile
CID 1489322
2-(3-Bromophenyl)-1-methyl-1H-pyrrole
CID 83647191

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile?
The IUPAC name of 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile (CID 91672986) is 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile?
The canonical SMILES for 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile is Cc1c(C#N)c(Br)c(-c2ccccc2)n1C.
What is the InChIKey of 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile?
The InChIKey is PGZDGJOVIVISJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2/c1-9-11(8-15)12(14)13(16(9)2)10-6-4-3-5-7-10/h3-7H,1-2H3.
What are the key properties of 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile?
4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile has a molecular weight of 275.15 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile is sourced from PubChem (CID 91672986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).