7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one

C16H19BrO2 — CID 114673264

IUPAC7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one
SMILESCCC1CCCCC12CC(=O)c1ccc(Br)cc1O2
InChIInChI=1S/C16H19BrO2/c1-2-11-5-3-4-8-16(11)10-14(18)13-7-6-12(17)9-15(13)19-16/h6-7,9,11H,2-5,8,10H2,1H3
InChIKeyRXMXTCQKZWFPMY-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.75
Rot. Bonds1

About 7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one

7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one (PubChem CID 114673264) has the molecular formula C16H19BrO2 and a molecular weight of 323.23 g/mol. Its IUPAC name is 7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one
PubChem CID114673264
Molecular FormulaC16H19BrO2
Molecular Weight323.23 g/mol
Exact Mass322.06
IUPAC Name7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one
SMILESCCC1CCCCC12CC(=O)c1ccc(Br)cc1O2
InChIInChI=1S/C16H19BrO2/c1-2-11-5-3-4-8-16(11)10-14(18)13-7-6-12(17)9-15(13)19-16/h6-7,9,11H,2-5,8,10H2,1H3
InChIKeyRXMXTCQKZWFPMY-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one?
The IUPAC name of 7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one (CID 114673264) is 7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one?
The canonical SMILES for 7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one is CCC1CCCCC12CC(=O)c1ccc(Br)cc1O2.
What is the InChIKey of 7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one?
The InChIKey is RXMXTCQKZWFPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO2/c1-2-11-5-3-4-8-16(11)10-14(18)13-7-6-12(17)9-15(13)19-16/h6-7,9,11H,2-5,8,10H2,1H3.
What are the key properties of 7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one?
7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one has a molecular weight of 323.23 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 114673264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).