(4-bromocyclohex-3-en-1-yl)-[4-(2-hydroxyethyl)piperidin-1-yl]methanone

C14H22BrNO2 — CID 129105008

IUPAC(4-bromocyclohex-3-en-1-yl)-[4-(2-hydroxyethyl)piperidin-1-yl]methanone
SMILESO=C(C1CC=C(Br)CC1)N1CCC(CCO)CC1
InChIInChI=1S/C14H22BrNO2/c15-13-3-1-12(2-4-13)14(18)16-8-5-11(6-9-16)7-10-17/h3,11-12,17H,1-2,4-10H2
InChIKeyIDWUYTXBMDMTTK-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.69
Rot. Bonds3

About (4-bromocyclohex-3-en-1-yl)-[4-(2-hydroxyethyl)piperidin-1-yl]methanone

(4-bromocyclohex-3-en-1-yl)-[4-(2-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 129105008) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is (4-bromocyclohex-3-en-1-yl)-[4-(2-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromocyclohex-3-en-1-yl)-[4-(2-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID129105008
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name(4-bromocyclohex-3-en-1-yl)-[4-(2-hydroxyethyl)piperidin-1-yl]methanone
SMILESO=C(C1CC=C(Br)CC1)N1CCC(CCO)CC1
InChIInChI=1S/C14H22BrNO2/c15-13-3-1-12(2-4-13)14(18)16-8-5-11(6-9-16)7-10-17/h3,11-12,17H,1-2,4-10H2
InChIKeyIDWUYTXBMDMTTK-UHFFFAOYSA-N
XLogP2.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromocyclohex-3-en-1-yl)-[4-(2-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-bromocyclohex-3-en-1-yl)-[4-(2-hydroxyethyl)piperidin-1-yl]methanone (CID 129105008) is (4-bromocyclohex-3-en-1-yl)-[4-(2-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromocyclohex-3-en-1-yl)-[4-(2-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-bromocyclohex-3-en-1-yl)-[4-(2-hydroxyethyl)piperidin-1-yl]methanone is O=C(C1CC=C(Br)CC1)N1CCC(CCO)CC1.
What is the InChIKey of (4-bromocyclohex-3-en-1-yl)-[4-(2-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is IDWUYTXBMDMTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c15-13-3-1-12(2-4-13)14(18)16-8-5-11(6-9-16)7-10-17/h3,11-12,17H,1-2,4-10H2.
What are the key properties of (4-bromocyclohex-3-en-1-yl)-[4-(2-hydroxyethyl)piperidin-1-yl]methanone?
(4-bromocyclohex-3-en-1-yl)-[4-(2-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 316.24 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromocyclohex-3-en-1-yl)-[4-(2-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 129105008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).