ethyl 4-(6-bromo-2-oxochromene-3-carbonyl)piperazine-1-carboxylate

C17H17BrN2O5 — CID 1045607

IUPACethyl 4-(6-bromo-2-oxochromene-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1
InChIInChI=1S/C17H17BrN2O5/c1-2-24-17(23)20-7-5-19(6-8-20)15(21)13-10-11-9-12(18)3-4-14(11)25-16(13)22/h3-4,9-10H,2,5-8H2,1H3
InChIKeyQCMRKWYQWVJQJC-UHFFFAOYSA-N
MW409.24 g/mol
LogP2.47
Rot. Bonds2

About ethyl 4-(6-bromo-2-oxochromene-3-carbonyl)piperazine-1-carboxylate

ethyl 4-(6-bromo-2-oxochromene-3-carbonyl)piperazine-1-carboxylate (PubChem CID 1045607) has the molecular formula C17H17BrN2O5 and a molecular weight of 409.24 g/mol. Its IUPAC name is ethyl 4-(6-bromo-2-oxochromene-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-bromo-2-oxochromene-3-carbonyl)piperazine-1-carboxylate
PubChem CID1045607
Molecular FormulaC17H17BrN2O5
Molecular Weight409.24 g/mol
Exact Mass408.03
IUPAC Nameethyl 4-(6-bromo-2-oxochromene-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1
InChIInChI=1S/C17H17BrN2O5/c1-2-24-17(23)20-7-5-19(6-8-20)15(21)13-10-11-9-12(18)3-4-14(11)25-16(13)22/h3-4,9-10H,2,5-8H2,1H3
InChIKeyQCMRKWYQWVJQJC-UHFFFAOYSA-N
XLogP2.47
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-bromo-2-oxochromene-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(6-bromo-2-oxochromene-3-carbonyl)piperazine-1-carboxylate (CID 1045607) is ethyl 4-(6-bromo-2-oxochromene-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(6-bromo-2-oxochromene-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(6-bromo-2-oxochromene-3-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1.
What is the InChIKey of ethyl 4-(6-bromo-2-oxochromene-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is QCMRKWYQWVJQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5/c1-2-24-17(23)20-7-5-19(6-8-20)15(21)13-10-11-9-12(18)3-4-14(11)25-16(13)22/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(6-bromo-2-oxochromene-3-carbonyl)piperazine-1-carboxylate?
ethyl 4-(6-bromo-2-oxochromene-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 409.24 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-bromo-2-oxochromene-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 1045607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).