N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide

C13H18N2O — CID 90704149

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc[nH]c1
InChIInChI=1S/C13H18N2O/c16-13(12-7-8-14-10-12)15-9-6-11-4-2-1-3-5-11/h4,7-8,10,14H,1-3,5-6,9H2,(H,15,16)
InChIKeyAESPZBICSQVVOE-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.63
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide (PubChem CID 90704149) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide
PubChem CID90704149
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc[nH]c1
InChIInChI=1S/C13H18N2O/c16-13(12-7-8-14-10-12)15-9-6-11-4-2-1-3-5-11/h4,7-8,10,14H,1-3,5-6,9H2,(H,15,16)
InChIKeyAESPZBICSQVVOE-UHFFFAOYSA-N
XLogP2.63
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide (CID 90704149) is N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide is O=C(NCCC1=CCCCC1)c1cc[nH]c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
The InChIKey is AESPZBICSQVVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c16-13(12-7-8-14-10-12)15-9-6-11-4-2-1-3-5-11/h4,7-8,10,14H,1-3,5-6,9H2,(H,15,16).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide has a molecular weight of 218.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 90704149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).