4-amino-6-bromo-8-chloro-3,4-dihydrochromen-2-one

C9H7BrClNO2 — CID 20745358

IUPAC4-amino-6-bromo-8-chloro-3,4-dihydrochromen-2-one
SMILESNC1CC(=O)Oc2c(Cl)cc(Br)cc21
InChIInChI=1S/C9H7BrClNO2/c10-4-1-5-7(12)3-8(13)14-9(5)6(11)2-4/h1-2,7H,3,12H2
InChIKeyFNYBXKHAYXTZQR-UHFFFAOYSA-N
MW276.52 g/mol
LogP2.41
Rot. Bonds

About 4-amino-6-bromo-8-chloro-3,4-dihydrochromen-2-one

4-amino-6-bromo-8-chloro-3,4-dihydrochromen-2-one (PubChem CID 20745358) has the molecular formula C9H7BrClNO2 and a molecular weight of 276.52 g/mol. Its IUPAC name is 4-amino-6-bromo-8-chloro-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name4-amino-6-bromo-8-chloro-3,4-dihydrochromen-2-one
PubChem CID20745358
Molecular FormulaC9H7BrClNO2
Molecular Weight276.52 g/mol
Exact Mass274.93
IUPAC Name4-amino-6-bromo-8-chloro-3,4-dihydrochromen-2-one
SMILESNC1CC(=O)Oc2c(Cl)cc(Br)cc21
InChIInChI=1S/C9H7BrClNO2/c10-4-1-5-7(12)3-8(13)14-9(5)6(11)2-4/h1-2,7H,3,12H2
InChIKeyFNYBXKHAYXTZQR-UHFFFAOYSA-N
XLogP2.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-bromo-8-chloro-3,4-dihydrochromen-2-one?
The IUPAC name of 4-amino-6-bromo-8-chloro-3,4-dihydrochromen-2-one (CID 20745358) is 4-amino-6-bromo-8-chloro-3,4-dihydrochromen-2-one.
What is the SMILES notation for 4-amino-6-bromo-8-chloro-3,4-dihydrochromen-2-one?
The canonical SMILES for 4-amino-6-bromo-8-chloro-3,4-dihydrochromen-2-one is NC1CC(=O)Oc2c(Cl)cc(Br)cc21.
What is the InChIKey of 4-amino-6-bromo-8-chloro-3,4-dihydrochromen-2-one?
The InChIKey is FNYBXKHAYXTZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO2/c10-4-1-5-7(12)3-8(13)14-9(5)6(11)2-4/h1-2,7H,3,12H2.
What are the key properties of 4-amino-6-bromo-8-chloro-3,4-dihydrochromen-2-one?
4-amino-6-bromo-8-chloro-3,4-dihydrochromen-2-one has a molecular weight of 276.52 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-bromo-8-chloro-3,4-dihydrochromen-2-one is sourced from PubChem (CID 20745358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).