3-butyl-1H-pyrrole;3,4-dimethyl-1H-pyrrole

C14H22N2 — CID 157280518

IUPAC3-butyl-1H-pyrrole;3,4-dimethyl-1H-pyrrole
SMILESCCCCc1cc[nH]c1.Cc1c[nH]cc1C
InChIInChI=1S/C8H13N.C6H9N/c1-2-3-4-8-5-6-9-7-8;1-5-3-7-4-6(5)2/h5-7,9H,2-4H2,1H3;3-4,7H,1-2H3
InChIKeyAZPNIIQWEFCPQR-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.99
Rot. Bonds3

About 3-butyl-1H-pyrrole;3,4-dimethyl-1H-pyrrole

3-butyl-1H-pyrrole;3,4-dimethyl-1H-pyrrole (PubChem CID 157280518) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 3-butyl-1H-pyrrole;3,4-dimethyl-1H-pyrrole.

Molecular Properties

Compound Name3-butyl-1H-pyrrole;3,4-dimethyl-1H-pyrrole
PubChem CID157280518
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name3-butyl-1H-pyrrole;3,4-dimethyl-1H-pyrrole
SMILESCCCCc1cc[nH]c1.Cc1c[nH]cc1C
InChIInChI=1S/C8H13N.C6H9N/c1-2-3-4-8-5-6-9-7-8;1-5-3-7-4-6(5)2/h5-7,9H,2-4H2,1H3;3-4,7H,1-2H3
InChIKeyAZPNIIQWEFCPQR-UHFFFAOYSA-N
XLogP3.99
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1H-pyrrole;3,4-dimethyl-1H-pyrrole?
The IUPAC name of 3-butyl-1H-pyrrole;3,4-dimethyl-1H-pyrrole (CID 157280518) is 3-butyl-1H-pyrrole;3,4-dimethyl-1H-pyrrole.
What is the SMILES notation for 3-butyl-1H-pyrrole;3,4-dimethyl-1H-pyrrole?
The canonical SMILES for 3-butyl-1H-pyrrole;3,4-dimethyl-1H-pyrrole is CCCCc1cc[nH]c1.Cc1c[nH]cc1C.
What is the InChIKey of 3-butyl-1H-pyrrole;3,4-dimethyl-1H-pyrrole?
The InChIKey is AZPNIIQWEFCPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.C6H9N/c1-2-3-4-8-5-6-9-7-8;1-5-3-7-4-6(5)2/h5-7,9H,2-4H2,1H3;3-4,7H,1-2H3.
What are the key properties of 3-butyl-1H-pyrrole;3,4-dimethyl-1H-pyrrole?
3-butyl-1H-pyrrole;3,4-dimethyl-1H-pyrrole has a molecular weight of 218.34 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1H-pyrrole;3,4-dimethyl-1H-pyrrole is sourced from PubChem (CID 157280518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).