6,8-dibromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide

C16H16Br2N2O4 — CID 127042773

IUPAC6,8-dibromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C16H16Br2N2O4/c17-11-7-10-8-12(16(22)24-14(10)13(18)9-11)15(21)19-1-2-20-3-5-23-6-4-20/h7-9H,1-6H2,(H,19,21)
InChIKeyXMFUJRYTQIVUFY-UHFFFAOYSA-N
MW460.12 g/mol
LogP2.38
Rot. Bonds4

About 6,8-dibromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide

6,8-dibromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide (PubChem CID 127042773) has the molecular formula C16H16Br2N2O4 and a molecular weight of 460.12 g/mol. Its IUPAC name is 6,8-dibromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dibromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide
PubChem CID127042773
Molecular FormulaC16H16Br2N2O4
Molecular Weight460.12 g/mol
Exact Mass457.95
IUPAC Name6,8-dibromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C16H16Br2N2O4/c17-11-7-10-8-12(16(22)24-14(10)13(18)9-11)15(21)19-1-2-20-3-5-23-6-4-20/h7-9H,1-6H2,(H,19,21)
InChIKeyXMFUJRYTQIVUFY-UHFFFAOYSA-N
XLogP2.38
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.12
LogP ≤ 52.38
H-Bond Donors ≤ 51
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 6,8-dibromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dibromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide (CID 127042773) is 6,8-dibromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dibromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dibromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide is O=C(NCCN1CCOCC1)c1cc2cc(Br)cc(Br)c2oc1=O.
What is the InChIKey of 6,8-dibromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide?
The InChIKey is XMFUJRYTQIVUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2N2O4/c17-11-7-10-8-12(16(22)24-14(10)13(18)9-11)15(21)19-1-2-20-3-5-23-6-4-20/h7-9H,1-6H2,(H,19,21).
What are the key properties of 6,8-dibromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide?
6,8-dibromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide has a molecular weight of 460.12 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 127042773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).