benzene;4-propan-2-yl-3H-pyrrole

C13H17N — CID 123743128

IUPACbenzene;4-propan-2-yl-3H-pyrrole
SMILESCC(C)C1=CN=CC1.c1ccccc1
InChIInChI=1S/C7H11N.C6H6/c1-6(2)7-3-4-8-5-7;1-2-4-6-5-3-1/h4-6H,3H2,1-2H3;1-6H
InChIKeyXWRFESCRWOVVSW-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.69
Rot. Bonds1

About benzene;4-propan-2-yl-3H-pyrrole

benzene;4-propan-2-yl-3H-pyrrole (PubChem CID 123743128) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is benzene;4-propan-2-yl-3H-pyrrole.

Molecular Properties

Compound Namebenzene;4-propan-2-yl-3H-pyrrole
PubChem CID123743128
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Namebenzene;4-propan-2-yl-3H-pyrrole
SMILESCC(C)C1=CN=CC1.c1ccccc1
InChIInChI=1S/C7H11N.C6H6/c1-6(2)7-3-4-8-5-7;1-2-4-6-5-3-1/h4-6H,3H2,1-2H3;1-6H
InChIKeyXWRFESCRWOVVSW-UHFFFAOYSA-N
XLogP3.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzene;4-propan-2-yl-3H-pyrrole?
The IUPAC name of benzene;4-propan-2-yl-3H-pyrrole (CID 123743128) is benzene;4-propan-2-yl-3H-pyrrole.
What is the SMILES notation for benzene;4-propan-2-yl-3H-pyrrole?
The canonical SMILES for benzene;4-propan-2-yl-3H-pyrrole is CC(C)C1=CN=CC1.c1ccccc1.
What is the InChIKey of benzene;4-propan-2-yl-3H-pyrrole?
The InChIKey is XWRFESCRWOVVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N.C6H6/c1-6(2)7-3-4-8-5-7;1-2-4-6-5-3-1/h4-6H,3H2,1-2H3;1-6H.
What are the key properties of benzene;4-propan-2-yl-3H-pyrrole?
benzene;4-propan-2-yl-3H-pyrrole has a molecular weight of 187.29 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;4-propan-2-yl-3H-pyrrole is sourced from PubChem (CID 123743128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).