6,8-dibromo-3-(pyrrolidine-1-carbonyl)chromen-2-one

C14H11Br2NO3 — CID 991781

IUPAC6,8-dibromo-3-(pyrrolidine-1-carbonyl)chromen-2-one
SMILESO=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCCC1
InChIInChI=1S/C14H11Br2NO3/c15-9-5-8-6-10(13(18)17-3-1-2-4-17)14(19)20-12(8)11(16)7-9/h5-7H,1-4H2
InChIKeyRLVCZURQZKTUKT-UHFFFAOYSA-N
MW401.05 g/mol
LogP3.55
Rot. Bonds1

About 6,8-dibromo-3-(pyrrolidine-1-carbonyl)chromen-2-one

6,8-dibromo-3-(pyrrolidine-1-carbonyl)chromen-2-one (PubChem CID 991781) has the molecular formula C14H11Br2NO3 and a molecular weight of 401.05 g/mol. Its IUPAC name is 6,8-dibromo-3-(pyrrolidine-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name6,8-dibromo-3-(pyrrolidine-1-carbonyl)chromen-2-one
PubChem CID991781
Molecular FormulaC14H11Br2NO3
Molecular Weight401.05 g/mol
Exact Mass398.91
IUPAC Name6,8-dibromo-3-(pyrrolidine-1-carbonyl)chromen-2-one
SMILESO=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCCC1
InChIInChI=1S/C14H11Br2NO3/c15-9-5-8-6-10(13(18)17-3-1-2-4-17)14(19)20-12(8)11(16)7-9/h5-7H,1-4H2
InChIKeyRLVCZURQZKTUKT-UHFFFAOYSA-N
XLogP3.55
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.05
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-(pyrrolidine-1-carbonyl)chromen-2-one?
The IUPAC name of 6,8-dibromo-3-(pyrrolidine-1-carbonyl)chromen-2-one (CID 991781) is 6,8-dibromo-3-(pyrrolidine-1-carbonyl)chromen-2-one.
What is the SMILES notation for 6,8-dibromo-3-(pyrrolidine-1-carbonyl)chromen-2-one?
The canonical SMILES for 6,8-dibromo-3-(pyrrolidine-1-carbonyl)chromen-2-one is O=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCCC1.
What is the InChIKey of 6,8-dibromo-3-(pyrrolidine-1-carbonyl)chromen-2-one?
The InChIKey is RLVCZURQZKTUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO3/c15-9-5-8-6-10(13(18)17-3-1-2-4-17)14(19)20-12(8)11(16)7-9/h5-7H,1-4H2.
What are the key properties of 6,8-dibromo-3-(pyrrolidine-1-carbonyl)chromen-2-one?
6,8-dibromo-3-(pyrrolidine-1-carbonyl)chromen-2-one has a molecular weight of 401.05 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-(pyrrolidine-1-carbonyl)chromen-2-one is sourced from PubChem (CID 991781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).