5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole

C10H13N — CID 160758099

IUPAC5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole
SMILESCC#CC1=CC(C(C)C)=NC1
InChIInChI=1S/C10H13N/c1-4-5-9-6-10(8(2)3)11-7-9/h6,8H,7H2,1-3H3
InChIKeyGSMYGJRPPSLQRR-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.05
Rot. Bonds1

About 5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole

5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole (PubChem CID 160758099) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole.

Molecular Properties

Compound Name5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole
PubChem CID160758099
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole
SMILESCC#CC1=CC(C(C)C)=NC1
InChIInChI=1S/C10H13N/c1-4-5-9-6-10(8(2)3)11-7-9/h6,8H,7H2,1-3H3
InChIKeyGSMYGJRPPSLQRR-UHFFFAOYSA-N
XLogP2.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole?
The IUPAC name of 5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole (CID 160758099) is 5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole.
What is the SMILES notation for 5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole?
The canonical SMILES for 5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole is CC#CC1=CC(C(C)C)=NC1.
What is the InChIKey of 5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole?
The InChIKey is GSMYGJRPPSLQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N/c1-4-5-9-6-10(8(2)3)11-7-9/h6,8H,7H2,1-3H3.
What are the key properties of 5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole?
5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole has a molecular weight of 147.22 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole is sourced from PubChem (CID 160758099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).