5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile

C13H10N4 — CID 69114652

IUPAC5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc(N)c(C#N)c1
InChIInChI=1S/C13H10N4/c1-17-11(8-15)3-5-13(17)9-2-4-12(16)10(6-9)7-14/h2-6H,16H2,1H3
InChIKeyHPOKLISTSLELDW-UHFFFAOYSA-N
MW222.25 g/mol
LogP2.02
Rot. Bonds1

About 5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile

5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile (PubChem CID 69114652) has the molecular formula C13H10N4 and a molecular weight of 222.25 g/mol. Its IUPAC name is 5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile
PubChem CID69114652
Molecular FormulaC13H10N4
Molecular Weight222.25 g/mol
Exact Mass222.09
IUPAC Name5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc(N)c(C#N)c1
InChIInChI=1S/C13H10N4/c1-17-11(8-15)3-5-13(17)9-2-4-12(16)10(6-9)7-14/h2-6H,16H2,1H3
InChIKeyHPOKLISTSLELDW-UHFFFAOYSA-N
XLogP2.02
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile (CID 69114652) is 5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile is Cn1c(C#N)ccc1-c1ccc(N)c(C#N)c1.
What is the InChIKey of 5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile?
The InChIKey is HPOKLISTSLELDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4/c1-17-11(8-15)3-5-13(17)9-2-4-12(16)10(6-9)7-14/h2-6H,16H2,1H3.
What are the key properties of 5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile?
5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile has a molecular weight of 222.25 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 69114652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).