(5-bromo-1,3,4,6-tetrahydrocyclopenta[c]pyran-1-yl)methanamine

C9H12BrNO — CID 158502974

IUPAC(5-bromo-1,3,4,6-tetrahydrocyclopenta[c]pyran-1-yl)methanamine
SMILESNCC1OCCC2=C(Br)CC=C21
InChIInChI=1S/C9H12BrNO/c10-8-2-1-7-6(8)3-4-12-9(7)5-11/h1,9H,2-5,11H2
InChIKeyHKCVGUSYQUDVPE-UHFFFAOYSA-N
MW230.10 g/mol
LogP1.71
Rot. Bonds1

About (5-bromo-1,3,4,6-tetrahydrocyclopenta[c]pyran-1-yl)methanamine

(5-bromo-1,3,4,6-tetrahydrocyclopenta[c]pyran-1-yl)methanamine (PubChem CID 158502974) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is (5-bromo-1,3,4,6-tetrahydrocyclopenta[c]pyran-1-yl)methanamine.

Molecular Properties

Compound Name(5-bromo-1,3,4,6-tetrahydrocyclopenta[c]pyran-1-yl)methanamine
PubChem CID158502974
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC Name(5-bromo-1,3,4,6-tetrahydrocyclopenta[c]pyran-1-yl)methanamine
SMILESNCC1OCCC2=C(Br)CC=C21
InChIInChI=1S/C9H12BrNO/c10-8-2-1-7-6(8)3-4-12-9(7)5-11/h1,9H,2-5,11H2
InChIKeyHKCVGUSYQUDVPE-UHFFFAOYSA-N
XLogP1.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1,3,4,6-tetrahydrocyclopenta[c]pyran-1-yl)methanamine?
The IUPAC name of (5-bromo-1,3,4,6-tetrahydrocyclopenta[c]pyran-1-yl)methanamine (CID 158502974) is (5-bromo-1,3,4,6-tetrahydrocyclopenta[c]pyran-1-yl)methanamine.
What is the SMILES notation for (5-bromo-1,3,4,6-tetrahydrocyclopenta[c]pyran-1-yl)methanamine?
The canonical SMILES for (5-bromo-1,3,4,6-tetrahydrocyclopenta[c]pyran-1-yl)methanamine is NCC1OCCC2=C(Br)CC=C21.
What is the InChIKey of (5-bromo-1,3,4,6-tetrahydrocyclopenta[c]pyran-1-yl)methanamine?
The InChIKey is HKCVGUSYQUDVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c10-8-2-1-7-6(8)3-4-12-9(7)5-11/h1,9H,2-5,11H2.
What are the key properties of (5-bromo-1,3,4,6-tetrahydrocyclopenta[c]pyran-1-yl)methanamine?
(5-bromo-1,3,4,6-tetrahydrocyclopenta[c]pyran-1-yl)methanamine has a molecular weight of 230.10 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1,3,4,6-tetrahydrocyclopenta[c]pyran-1-yl)methanamine is sourced from PubChem (CID 158502974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).