4-bromo-5-(furan-2-yl)-2-methyl-1-prop-2-enylpyrrole-3-carbonitrile

C13H11BrN2O — CID 91672962

IUPAC4-bromo-5-(furan-2-yl)-2-methyl-1-prop-2-enylpyrrole-3-carbonitrile
SMILESC=CCn1c(C)c(C#N)c(Br)c1-c1ccco1
InChIInChI=1S/C13H11BrN2O/c1-3-6-16-9(2)10(8-15)12(14)13(16)11-5-4-7-17-11/h3-5,7H,1,6H2,2H3
InChIKeyNWXVCDNACITGRH-UHFFFAOYSA-N
MW291.15 g/mol
LogP3.88
Rot. Bonds3

About 4-bromo-5-(furan-2-yl)-2-methyl-1-prop-2-enylpyrrole-3-carbonitrile

4-bromo-5-(furan-2-yl)-2-methyl-1-prop-2-enylpyrrole-3-carbonitrile (PubChem CID 91672962) has the molecular formula C13H11BrN2O and a molecular weight of 291.15 g/mol. Its IUPAC name is 4-bromo-5-(furan-2-yl)-2-methyl-1-prop-2-enylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-(furan-2-yl)-2-methyl-1-prop-2-enylpyrrole-3-carbonitrile
PubChem CID91672962
Molecular FormulaC13H11BrN2O
Molecular Weight291.15 g/mol
Exact Mass290.01
IUPAC Name4-bromo-5-(furan-2-yl)-2-methyl-1-prop-2-enylpyrrole-3-carbonitrile
SMILESC=CCn1c(C)c(C#N)c(Br)c1-c1ccco1
InChIInChI=1S/C13H11BrN2O/c1-3-6-16-9(2)10(8-15)12(14)13(16)11-5-4-7-17-11/h3-5,7H,1,6H2,2H3
InChIKeyNWXVCDNACITGRH-UHFFFAOYSA-N
XLogP3.88
TPSA41.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(furan-2-yl)-2-methyl-1-prop-2-enylpyrrole-3-carbonitrile?
The IUPAC name of 4-bromo-5-(furan-2-yl)-2-methyl-1-prop-2-enylpyrrole-3-carbonitrile (CID 91672962) is 4-bromo-5-(furan-2-yl)-2-methyl-1-prop-2-enylpyrrole-3-carbonitrile.
What is the SMILES notation for 4-bromo-5-(furan-2-yl)-2-methyl-1-prop-2-enylpyrrole-3-carbonitrile?
The canonical SMILES for 4-bromo-5-(furan-2-yl)-2-methyl-1-prop-2-enylpyrrole-3-carbonitrile is C=CCn1c(C)c(C#N)c(Br)c1-c1ccco1.
What is the InChIKey of 4-bromo-5-(furan-2-yl)-2-methyl-1-prop-2-enylpyrrole-3-carbonitrile?
The InChIKey is NWXVCDNACITGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O/c1-3-6-16-9(2)10(8-15)12(14)13(16)11-5-4-7-17-11/h3-5,7H,1,6H2,2H3.
What are the key properties of 4-bromo-5-(furan-2-yl)-2-methyl-1-prop-2-enylpyrrole-3-carbonitrile?
4-bromo-5-(furan-2-yl)-2-methyl-1-prop-2-enylpyrrole-3-carbonitrile has a molecular weight of 291.15 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(furan-2-yl)-2-methyl-1-prop-2-enylpyrrole-3-carbonitrile is sourced from PubChem (CID 91672962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).