8-bromo-6-chloro-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide

C16H16BrClN2O4 — CID 127042463

IUPAC8-bromo-6-chloro-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIInChI=1S/C16H16BrClN2O4/c17-13-9-11(18)7-10-8-12(16(22)24-14(10)13)15(21)19-1-2-20-3-5-23-6-4-20/h7-9H,1-6H2,(H,19,21)
InChIKeyTWKRFKVWGLRERO-UHFFFAOYSA-N
MW415.67 g/mol
LogP2.27
Rot. Bonds4

About 8-bromo-6-chloro-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide

8-bromo-6-chloro-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide (PubChem CID 127042463) has the molecular formula C16H16BrClN2O4 and a molecular weight of 415.67 g/mol. Its IUPAC name is 8-bromo-6-chloro-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name8-bromo-6-chloro-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide
PubChem CID127042463
Molecular FormulaC16H16BrClN2O4
Molecular Weight415.67 g/mol
Exact Mass414.00
IUPAC Name8-bromo-6-chloro-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIInChI=1S/C16H16BrClN2O4/c17-13-9-11(18)7-10-8-12(16(22)24-14(10)13)15(21)19-1-2-20-3-5-23-6-4-20/h7-9H,1-6H2,(H,19,21)
InChIKeyTWKRFKVWGLRERO-UHFFFAOYSA-N
XLogP2.27
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.67
LogP ≤ 52.27
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 8-bromo-6-chloro-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 8-bromo-6-chloro-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide (CID 127042463) is 8-bromo-6-chloro-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 8-bromo-6-chloro-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 8-bromo-6-chloro-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide is O=C(NCCN1CCOCC1)c1cc2cc(Cl)cc(Br)c2oc1=O.
What is the InChIKey of 8-bromo-6-chloro-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide?
The InChIKey is TWKRFKVWGLRERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2O4/c17-13-9-11(18)7-10-8-12(16(22)24-14(10)13)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 8-bromo-6-chloro-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide?
8-bromo-6-chloro-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide has a molecular weight of 415.67 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-chloro-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 127042463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).