8-bromo-6-chloro-2-pentylchromen-4-one

C14H14BrClO2 — CID 66560311

IUPAC8-bromo-6-chloro-2-pentylchromen-4-one
SMILESCCCCCc1cc(=O)c2cc(Cl)cc(Br)c2o1
InChIInChI=1S/C14H14BrClO2/c1-2-3-4-5-10-8-13(17)11-6-9(16)7-12(15)14(11)18-10/h6-8H,2-5H2,1H3
InChIKeyNAJTZJVCNOGULD-UHFFFAOYSA-N
MW329.62 g/mol
LogP4.94
Rot. Bonds4

About 8-bromo-6-chloro-2-pentylchromen-4-one

8-bromo-6-chloro-2-pentylchromen-4-one (PubChem CID 66560311) has the molecular formula C14H14BrClO2 and a molecular weight of 329.62 g/mol. Its IUPAC name is 8-bromo-6-chloro-2-pentylchromen-4-one.

Molecular Properties

Compound Name8-bromo-6-chloro-2-pentylchromen-4-one
PubChem CID66560311
Molecular FormulaC14H14BrClO2
Molecular Weight329.62 g/mol
Exact Mass327.99
IUPAC Name8-bromo-6-chloro-2-pentylchromen-4-one
SMILESCCCCCc1cc(=O)c2cc(Cl)cc(Br)c2o1
InChIInChI=1S/C14H14BrClO2/c1-2-3-4-5-10-8-13(17)11-6-9(16)7-12(15)14(11)18-10/h6-8H,2-5H2,1H3
InChIKeyNAJTZJVCNOGULD-UHFFFAOYSA-N
XLogP4.94
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.62
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-chloro-2-pentylchromen-4-one?
The IUPAC name of 8-bromo-6-chloro-2-pentylchromen-4-one (CID 66560311) is 8-bromo-6-chloro-2-pentylchromen-4-one.
What is the SMILES notation for 8-bromo-6-chloro-2-pentylchromen-4-one?
The canonical SMILES for 8-bromo-6-chloro-2-pentylchromen-4-one is CCCCCc1cc(=O)c2cc(Cl)cc(Br)c2o1.
What is the InChIKey of 8-bromo-6-chloro-2-pentylchromen-4-one?
The InChIKey is NAJTZJVCNOGULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClO2/c1-2-3-4-5-10-8-13(17)11-6-9(16)7-12(15)14(11)18-10/h6-8H,2-5H2,1H3.
What are the key properties of 8-bromo-6-chloro-2-pentylchromen-4-one?
8-bromo-6-chloro-2-pentylchromen-4-one has a molecular weight of 329.62 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-chloro-2-pentylchromen-4-one is sourced from PubChem (CID 66560311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).