7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)chromen-2-one

C17H16BrClN2O3 — CID 177310529

IUPAC7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)chromen-2-one
SMILESC=CC(=O)N1CCN(c2cc(=O)oc3cc(Br)c(Cl)cc23)C(C)C1
InChIInChI=1S/C17H16BrClN2O3/c1-3-16(22)20-4-5-21(10(2)9-20)14-8-17(23)24-15-7-12(18)13(19)6-11(14)15/h3,6-8,10H,1,4-5,9H2,2H3
InChIKeyFWAQEIRFPRBTFN-UHFFFAOYSA-N
MW411.68 g/mol
LogP3.43
Rot. Bonds2

About 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)chromen-2-one

7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)chromen-2-one (PubChem CID 177310529) has the molecular formula C17H16BrClN2O3 and a molecular weight of 411.68 g/mol. Its IUPAC name is 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)chromen-2-one.

Molecular Properties

Compound Name7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)chromen-2-one
PubChem CID177310529
Molecular FormulaC17H16BrClN2O3
Molecular Weight411.68 g/mol
Exact Mass410.00
IUPAC Name7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)chromen-2-one
SMILESC=CC(=O)N1CCN(c2cc(=O)oc3cc(Br)c(Cl)cc23)C(C)C1
InChIInChI=1S/C17H16BrClN2O3/c1-3-16(22)20-4-5-21(10(2)9-20)14-8-17(23)24-15-7-12(18)13(19)6-11(14)15/h3,6-8,10H,1,4-5,9H2,2H3
InChIKeyFWAQEIRFPRBTFN-UHFFFAOYSA-N
XLogP3.43
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.68
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)chromen-2-one?
The IUPAC name of 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)chromen-2-one (CID 177310529) is 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)chromen-2-one.
What is the SMILES notation for 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)chromen-2-one?
The canonical SMILES for 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)chromen-2-one is C=CC(=O)N1CCN(c2cc(=O)oc3cc(Br)c(Cl)cc23)C(C)C1.
What is the InChIKey of 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)chromen-2-one?
The InChIKey is FWAQEIRFPRBTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O3/c1-3-16(22)20-4-5-21(10(2)9-20)14-8-17(23)24-15-7-12(18)13(19)6-11(14)15/h3,6-8,10H,1,4-5,9H2,2H3.
What are the key properties of 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)chromen-2-one?
7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)chromen-2-one has a molecular weight of 411.68 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)chromen-2-one is sourced from PubChem (CID 177310529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).