6,8-dibromo-N-cyclohexyl-2-oxochromene-3-carboxamide

C16H15Br2NO3 — CID 126374926

IUPAC6,8-dibromo-N-cyclohexyl-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCCCC1)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C16H15Br2NO3/c17-10-6-9-7-12(16(21)22-14(9)13(18)8-10)15(20)19-11-4-2-1-3-5-11/h6-8,11H,1-5H2,(H,19,20)
InChIKeyOEOPTDQNDQAOES-UHFFFAOYSA-N
MW429.11 g/mol
LogP4.38
Rot. Bonds2

About 6,8-dibromo-N-cyclohexyl-2-oxochromene-3-carboxamide

6,8-dibromo-N-cyclohexyl-2-oxochromene-3-carboxamide (PubChem CID 126374926) has the molecular formula C16H15Br2NO3 and a molecular weight of 429.11 g/mol. Its IUPAC name is 6,8-dibromo-N-cyclohexyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dibromo-N-cyclohexyl-2-oxochromene-3-carboxamide
PubChem CID126374926
Molecular FormulaC16H15Br2NO3
Molecular Weight429.11 g/mol
Exact Mass426.94
IUPAC Name6,8-dibromo-N-cyclohexyl-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCCCC1)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C16H15Br2NO3/c17-10-6-9-7-12(16(21)22-14(9)13(18)8-10)15(20)19-11-4-2-1-3-5-11/h6-8,11H,1-5H2,(H,19,20)
InChIKeyOEOPTDQNDQAOES-UHFFFAOYSA-N
XLogP4.38
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.11
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-oxo-2H-chromene-3-carboxamide
CID 724217
6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide
CID 2460945
(6-bromo-2-oxochromen-3-yl)-N-(3-methoxypropyl)carboxamide
CID 3140847
N-(1-benzylpiperidin-4-yl)-6-bromo-2-oxochromene-3-carboxamide
CID 76309902
N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-2-oxochromene-3-carboxamide
CID 76331718
6-bromo-8-butoxy-N-cyclohexyl-2-oxochromene-3-carboxamide
CID 72714381
6-bromo-N-cyclohexyl-8-(cyclopropylmethoxy)-2-oxochromene-3-carboxamide
CID 72714476
(6-bromo-2-oxochromen-3-yl)-N-(methylethyl)carboxamide
CID 719571
6-bromo-N,N-diethyl-2-oxo-2H-chromene-3-carboxamide
CID 790221
6-bromo-3-(1-pyrrolidinylcarbonyl)-2H-chromen-2-one
CID 974497
6-bromo-3-(2-ethylpiperidine-1-carbonyl)-2H-chromen-2-one
CID 2968734
6-bromo-N-(3-morpholin-4-ylpropyl)-2-oxo-2H-chromene-3-carboxamide
CID 3242704

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-N-cyclohexyl-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dibromo-N-cyclohexyl-2-oxochromene-3-carboxamide (CID 126374926) is 6,8-dibromo-N-cyclohexyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dibromo-N-cyclohexyl-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dibromo-N-cyclohexyl-2-oxochromene-3-carboxamide is O=C(NC1CCCCC1)c1cc2cc(Br)cc(Br)c2oc1=O.
What is the InChIKey of 6,8-dibromo-N-cyclohexyl-2-oxochromene-3-carboxamide?
The InChIKey is OEOPTDQNDQAOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO3/c17-10-6-9-7-12(16(21)22-14(9)13(18)8-10)15(20)19-11-4-2-1-3-5-11/h6-8,11H,1-5H2,(H,19,20).
What are the key properties of 6,8-dibromo-N-cyclohexyl-2-oxochromene-3-carboxamide?
6,8-dibromo-N-cyclohexyl-2-oxochromene-3-carboxamide has a molecular weight of 429.11 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-N-cyclohexyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 126374926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).