4-iodo-N-[2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide;hydrochloride

C8H13ClIN3O — CID 119502650

IUPAC4-iodo-N-[2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1cc(I)c[nH]1.Cl
InChIInChI=1S/C8H12IN3O.ClH/c1-10-2-3-11-8(13)7-4-6(9)5-12-7;/h4-5,10,12H,2-3H2,1H3,(H,11,13);1H
InChIKeyYBOBQLKQSTYOAU-UHFFFAOYSA-N
MW329.57 g/mol
LogP0.99
Rot. Bonds4

About 4-iodo-N-[2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide;hydrochloride

4-iodo-N-[2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 119502650) has the molecular formula C8H13ClIN3O and a molecular weight of 329.57 g/mol. Its IUPAC name is 4-iodo-N-[2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-iodo-N-[2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID119502650
Molecular FormulaC8H13ClIN3O
Molecular Weight329.57 g/mol
Exact Mass328.98
IUPAC Name4-iodo-N-[2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1cc(I)c[nH]1.Cl
InChIInChI=1S/C8H12IN3O.ClH/c1-10-2-3-11-8(13)7-4-6(9)5-12-7;/h4-5,10,12H,2-3H2,1H3,(H,11,13);1H
InChIKeyYBOBQLKQSTYOAU-UHFFFAOYSA-N
XLogP0.99
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.57
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of 4-iodo-N-[2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide;hydrochloride (CID 119502650) is 4-iodo-N-[2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-iodo-N-[2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for 4-iodo-N-[2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide;hydrochloride is CNCCNC(=O)c1cc(I)c[nH]1.Cl.
What is the InChIKey of 4-iodo-N-[2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is YBOBQLKQSTYOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O.ClH/c1-10-2-3-11-8(13)7-4-6(9)5-12-7;/h4-5,10,12H,2-3H2,1H3,(H,11,13);1H.
What are the key properties of 4-iodo-N-[2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide;hydrochloride?
4-iodo-N-[2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 329.57 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119502650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).