N-(5-hydroxy-4,4-dimethylpentyl)-1H-pyrrole-3-carboxamide

C12H20N2O2 — CID 141409295

IUPACN-(5-hydroxy-4,4-dimethylpentyl)-1H-pyrrole-3-carboxamide
SMILESCC(C)(CO)CCCNC(=O)c1cc[nH]c1
InChIInChI=1S/C12H20N2O2/c1-12(2,9-15)5-3-6-14-11(16)10-4-7-13-8-10/h4,7-8,13,15H,3,5-6,9H2,1-2H3,(H,14,16)
InChIKeyMLSIRFXJKLQQLZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.54
Rot. Bonds6

About N-(5-hydroxy-4,4-dimethylpentyl)-1H-pyrrole-3-carboxamide

N-(5-hydroxy-4,4-dimethylpentyl)-1H-pyrrole-3-carboxamide (PubChem CID 141409295) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is N-(5-hydroxy-4,4-dimethylpentyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-4,4-dimethylpentyl)-1H-pyrrole-3-carboxamide
PubChem CID141409295
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC NameN-(5-hydroxy-4,4-dimethylpentyl)-1H-pyrrole-3-carboxamide
SMILESCC(C)(CO)CCCNC(=O)c1cc[nH]c1
InChIInChI=1S/C12H20N2O2/c1-12(2,9-15)5-3-6-14-11(16)10-4-7-13-8-10/h4,7-8,13,15H,3,5-6,9H2,1-2H3,(H,14,16)
InChIKeyMLSIRFXJKLQQLZ-UHFFFAOYSA-N
XLogP1.54
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-4,4-dimethylpentyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of N-(5-hydroxy-4,4-dimethylpentyl)-1H-pyrrole-3-carboxamide (CID 141409295) is N-(5-hydroxy-4,4-dimethylpentyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-(5-hydroxy-4,4-dimethylpentyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-(5-hydroxy-4,4-dimethylpentyl)-1H-pyrrole-3-carboxamide is CC(C)(CO)CCCNC(=O)c1cc[nH]c1.
What is the InChIKey of N-(5-hydroxy-4,4-dimethylpentyl)-1H-pyrrole-3-carboxamide?
The InChIKey is MLSIRFXJKLQQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-12(2,9-15)5-3-6-14-11(16)10-4-7-13-8-10/h4,7-8,13,15H,3,5-6,9H2,1-2H3,(H,14,16).
What are the key properties of N-(5-hydroxy-4,4-dimethylpentyl)-1H-pyrrole-3-carboxamide?
N-(5-hydroxy-4,4-dimethylpentyl)-1H-pyrrole-3-carboxamide has a molecular weight of 224.30 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-4,4-dimethylpentyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 141409295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).