6-bromo-3-(pyrrolidine-1-carbonyl)chromen-2-one

C14H12BrNO3 — CID 974497

IUPAC6-bromo-3-(pyrrolidine-1-carbonyl)chromen-2-one
SMILESO=C(c1cc2cc(Br)ccc2oc1=O)N1CCCC1
InChIInChI=1S/C14H12BrNO3/c15-10-3-4-12-9(7-10)8-11(14(18)19-12)13(17)16-5-1-2-6-16/h3-4,7-8H,1-2,5-6H2
InChIKeyRGAHLHUIIUOBRA-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.79
Rot. Bonds1

About 6-bromo-3-(pyrrolidine-1-carbonyl)chromen-2-one

6-bromo-3-(pyrrolidine-1-carbonyl)chromen-2-one (PubChem CID 974497) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 6-bromo-3-(pyrrolidine-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-(pyrrolidine-1-carbonyl)chromen-2-one
PubChem CID974497
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name6-bromo-3-(pyrrolidine-1-carbonyl)chromen-2-one
SMILESO=C(c1cc2cc(Br)ccc2oc1=O)N1CCCC1
InChIInChI=1S/C14H12BrNO3/c15-10-3-4-12-9(7-10)8-11(14(18)19-12)13(17)16-5-1-2-6-16/h3-4,7-8H,1-2,5-6H2
InChIKeyRGAHLHUIIUOBRA-UHFFFAOYSA-N
XLogP2.79
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.79
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-bromo-3-(pyrrolidine-1-carbonyl)chromen-2-one?
The IUPAC name of 6-bromo-3-(pyrrolidine-1-carbonyl)chromen-2-one (CID 974497) is 6-bromo-3-(pyrrolidine-1-carbonyl)chromen-2-one.
What is the SMILES notation for 6-bromo-3-(pyrrolidine-1-carbonyl)chromen-2-one?
The canonical SMILES for 6-bromo-3-(pyrrolidine-1-carbonyl)chromen-2-one is O=C(c1cc2cc(Br)ccc2oc1=O)N1CCCC1.
What is the InChIKey of 6-bromo-3-(pyrrolidine-1-carbonyl)chromen-2-one?
The InChIKey is RGAHLHUIIUOBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c15-10-3-4-12-9(7-10)8-11(14(18)19-12)13(17)16-5-1-2-6-16/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 6-bromo-3-(pyrrolidine-1-carbonyl)chromen-2-one?
6-bromo-3-(pyrrolidine-1-carbonyl)chromen-2-one has a molecular weight of 322.16 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(pyrrolidine-1-carbonyl)chromen-2-one is sourced from PubChem (CID 974497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).