1-[(E)-3-chloroprop-2-enyl]-4,4-dimethylpyrrolidin-3-ol

C9H16ClNO — CID 131235029

IUPAC1-[(E)-3-chloroprop-2-enyl]-4,4-dimethylpyrrolidin-3-ol
SMILESCC1(C)CN(C/C=C/Cl)CC1O
InChIInChI=1S/C9H16ClNO/c1-9(2)7-11(5-3-4-10)6-8(9)12/h3-4,8,12H,5-7H2,1-2H3/b4-3+
InChIKeyQWOYTYUHOKVDOJ-ONEGZZNKSA-N
MW189.69 g/mol
LogP1.44
Rot. Bonds2

About 1-[(E)-3-chloroprop-2-enyl]-4,4-dimethylpyrrolidin-3-ol

1-[(E)-3-chloroprop-2-enyl]-4,4-dimethylpyrrolidin-3-ol (PubChem CID 131235029) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-4,4-dimethylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-4,4-dimethylpyrrolidin-3-ol
PubChem CID131235029
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-4,4-dimethylpyrrolidin-3-ol
SMILESCC1(C)CN(C/C=C/Cl)CC1O
InChIInChI=1S/C9H16ClNO/c1-9(2)7-11(5-3-4-10)6-8(9)12/h3-4,8,12H,5-7H2,1-2H3/b4-3+
InChIKeyQWOYTYUHOKVDOJ-ONEGZZNKSA-N
XLogP1.44
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-4,4-dimethylpyrrolidin-3-ol?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-4,4-dimethylpyrrolidin-3-ol (CID 131235029) is 1-[(E)-3-chloroprop-2-enyl]-4,4-dimethylpyrrolidin-3-ol.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-4,4-dimethylpyrrolidin-3-ol?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-4,4-dimethylpyrrolidin-3-ol is CC1(C)CN(C/C=C/Cl)CC1O.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-4,4-dimethylpyrrolidin-3-ol?
The InChIKey is QWOYTYUHOKVDOJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-9(2)7-11(5-3-4-10)6-8(9)12/h3-4,8,12H,5-7H2,1-2H3/b4-3+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-4,4-dimethylpyrrolidin-3-ol?
1-[(E)-3-chloroprop-2-enyl]-4,4-dimethylpyrrolidin-3-ol has a molecular weight of 189.69 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]-4,4-dimethylpyrrolidin-3-ol is sourced from PubChem (CID 131235029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).