2-amino-4-iodo-1H-pyrrole-3-carbonitrile

C5H4IN3 — CID 90334954

IUPAC2-amino-4-iodo-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c(I)c[nH]c1N
InChIInChI=1S/C5H4IN3/c6-4-2-9-5(8)3(4)1-7/h2,9H,8H2
InChIKeyYRSGOCQIXNXOQC-UHFFFAOYSA-N
MW233.01 g/mol
LogP1.07
Rot. Bonds

About 2-amino-4-iodo-1H-pyrrole-3-carbonitrile

2-amino-4-iodo-1H-pyrrole-3-carbonitrile (PubChem CID 90334954) has the molecular formula C5H4IN3 and a molecular weight of 233.01 g/mol. Its IUPAC name is 2-amino-4-iodo-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-iodo-1H-pyrrole-3-carbonitrile
PubChem CID90334954
Molecular FormulaC5H4IN3
Molecular Weight233.01 g/mol
Exact Mass232.94
IUPAC Name2-amino-4-iodo-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c(I)c[nH]c1N
InChIInChI=1S/C5H4IN3/c6-4-2-9-5(8)3(4)1-7/h2,9H,8H2
InChIKeyYRSGOCQIXNXOQC-UHFFFAOYSA-N
XLogP1.07
TPSA65.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.01
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-iodo-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-amino-4-iodo-1H-pyrrole-3-carbonitrile (CID 90334954) is 2-amino-4-iodo-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-4-iodo-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-4-iodo-1H-pyrrole-3-carbonitrile is N#Cc1c(I)c[nH]c1N.
What is the InChIKey of 2-amino-4-iodo-1H-pyrrole-3-carbonitrile?
The InChIKey is YRSGOCQIXNXOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4IN3/c6-4-2-9-5(8)3(4)1-7/h2,9H,8H2.
What are the key properties of 2-amino-4-iodo-1H-pyrrole-3-carbonitrile?
2-amino-4-iodo-1H-pyrrole-3-carbonitrile has a molecular weight of 233.01 g/mol, XLogP of 1.07, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-iodo-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 90334954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).