6,8-dibromo-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]chromen-2-one

C16H16Br2N2O4 — CID 19132776

IUPAC6,8-dibromo-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCN(CCO)CC1
InChIInChI=1S/C16H16Br2N2O4/c17-11-7-10-8-12(16(23)24-14(10)13(18)9-11)15(22)20-3-1-19(2-4-20)5-6-21/h7-9,21H,1-6H2
InChIKeyKZOCPMCPHIZKFS-UHFFFAOYSA-N
MW460.12 g/mol
LogP2.07
Rot. Bonds3

About 6,8-dibromo-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]chromen-2-one

6,8-dibromo-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]chromen-2-one (PubChem CID 19132776) has the molecular formula C16H16Br2N2O4 and a molecular weight of 460.12 g/mol. Its IUPAC name is 6,8-dibromo-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name6,8-dibromo-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]chromen-2-one
PubChem CID19132776
Molecular FormulaC16H16Br2N2O4
Molecular Weight460.12 g/mol
Exact Mass457.95
IUPAC Name6,8-dibromo-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCN(CCO)CC1
InChIInChI=1S/C16H16Br2N2O4/c17-11-7-10-8-12(16(23)24-14(10)13(18)9-11)15(22)20-3-1-19(2-4-20)5-6-21/h7-9,21H,1-6H2
InChIKeyKZOCPMCPHIZKFS-UHFFFAOYSA-N
XLogP2.07
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.12
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 72715692
6,8-dibromo-3-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one
CID 90539577
2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 25252556
(5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43391591
(3-bromo-5-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308549
(4-bromo-2-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226663
(4-bromophenyl)-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methanone
CID 78842568
(4,5-dibromothiophen-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43390963
(3-amino-5-bromophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210175
(2,4-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43416246
(2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107962375

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 6,8-dibromo-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]chromen-2-one (CID 19132776) is 6,8-dibromo-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 6,8-dibromo-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 6,8-dibromo-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]chromen-2-one is O=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCN(CCO)CC1.
What is the InChIKey of 6,8-dibromo-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]chromen-2-one?
The InChIKey is KZOCPMCPHIZKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2N2O4/c17-11-7-10-8-12(16(23)24-14(10)13(18)9-11)15(22)20-3-1-19(2-4-20)5-6-21/h7-9,21H,1-6H2.
What are the key properties of 6,8-dibromo-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]chromen-2-one?
6,8-dibromo-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]chromen-2-one has a molecular weight of 460.12 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 19132776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).