3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-en-1-ol

C9H13NO — CID 169454436

IUPAC3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-en-1-ol
SMILESCc1cc(C)c(C=CCO)[nH]1
InChIInChI=1S/C9H13NO/c1-7-6-8(2)10-9(7)4-3-5-11/h3-4,6,10-11H,5H2,1-2H3
InChIKeyPDKDDQMMEQWGOD-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.64
Rot. Bonds2

About 3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-en-1-ol

3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-en-1-ol (PubChem CID 169454436) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-en-1-ol
PubChem CID169454436
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-en-1-ol
SMILESCc1cc(C)c(C=CCO)[nH]1
InChIInChI=1S/C9H13NO/c1-7-6-8(2)10-9(7)4-3-5-11/h3-4,6,10-11H,5H2,1-2H3
InChIKeyPDKDDQMMEQWGOD-UHFFFAOYSA-N
XLogP1.64
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-en-1-ol?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-en-1-ol (CID 169454436) is 3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-en-1-ol?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-en-1-ol is Cc1cc(C)c(C=CCO)[nH]1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-en-1-ol?
The InChIKey is PDKDDQMMEQWGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-7-6-8(2)10-9(7)4-3-5-11/h3-4,6,10-11H,5H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-en-1-ol?
3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-en-1-ol has a molecular weight of 151.21 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 169454436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).