[N,N'-di(propan-2-yl)carbamimidoyl] 6,8-dibromo-2-oxochromene-3-carboxylate

C17H18Br2N2O4 — CID 100953045

IUPAC[N,N'-di(propan-2-yl)carbamimidoyl] 6,8-dibromo-2-oxochromene-3-carboxylate
SMILESCC(C)/N=C(\NC(C)C)OC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C17H18Br2N2O4/c1-8(2)20-17(21-9(3)4)25-16(23)12-6-10-5-11(18)7-13(19)14(10)24-15(12)22/h5-9H,1-4H3,(H,20,21)
InChIKeyGKYJBXGWWLXAID-UHFFFAOYSA-N
MW474.15 g/mol
LogP4.24
Rot. Bonds3

About [N,N'-di(propan-2-yl)carbamimidoyl] 6,8-dibromo-2-oxochromene-3-carboxylate

[N,N'-di(propan-2-yl)carbamimidoyl] 6,8-dibromo-2-oxochromene-3-carboxylate (PubChem CID 100953045) has the molecular formula C17H18Br2N2O4 and a molecular weight of 474.15 g/mol. Its IUPAC name is [N,N'-di(propan-2-yl)carbamimidoyl] 6,8-dibromo-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[N,N'-di(propan-2-yl)carbamimidoyl] 6,8-dibromo-2-oxochromene-3-carboxylate
PubChem CID100953045
Molecular FormulaC17H18Br2N2O4
Molecular Weight474.15 g/mol
Exact Mass471.96
IUPAC Name[N,N'-di(propan-2-yl)carbamimidoyl] 6,8-dibromo-2-oxochromene-3-carboxylate
SMILESCC(C)/N=C(\NC(C)C)OC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C17H18Br2N2O4/c1-8(2)20-17(21-9(3)4)25-16(23)12-6-10-5-11(18)7-13(19)14(10)24-15(12)22/h5-9H,1-4H3,(H,20,21)
InChIKeyGKYJBXGWWLXAID-UHFFFAOYSA-N
XLogP4.24
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.15
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6,8-dibromo-2-oxo-N-propan-2-ylchromene-3-carboxamide
CID 90645389
6,8-dibromo-N-butan-2-yl-2-oxochromene-3-carboxamide
CID 90645390
(N,N'-dicyclohexylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate
CID 10096492
(N,N'-dicyclohexylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate
CID 11757374
[N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate
CID 100953042
[N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate
CID 100953043
(N,N'-ditert-butylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate
CID 100953052
(N,N'-ditert-butylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate
CID 100953053
6,8-dibromo-N-(2-(4-methyl-6-oxopyrimidin-1(6H)-yl)ethyl)-2-oxo-2H-chromene-3-carboxamide
CID 121119348
6,8-dibromo-N-(2-(4-ethyl-6-oxopyrimidin-1(6H)-yl)ethyl)-2-oxo-2H-chromene-3-carboxamide
CID 121119745
6,8-dibromo-N-(2-(4,5-dimethyl-6-oxopyrimidin-1(6H)-yl)ethyl)-2-oxo-2H-chromene-3-carboxamide
CID 121120867
6,8-dibromo-N-(2-(5-methyl-6-oxopyrimidin-1(6H)-yl)ethyl)-2-oxo-2H-chromene-3-carboxamide
CID 121121266

Frequently Asked Questions

What is the IUPAC name of [N,N'-di(propan-2-yl)carbamimidoyl] 6,8-dibromo-2-oxochromene-3-carboxylate?
The IUPAC name of [N,N'-di(propan-2-yl)carbamimidoyl] 6,8-dibromo-2-oxochromene-3-carboxylate (CID 100953045) is [N,N'-di(propan-2-yl)carbamimidoyl] 6,8-dibromo-2-oxochromene-3-carboxylate.
What is the SMILES notation for [N,N'-di(propan-2-yl)carbamimidoyl] 6,8-dibromo-2-oxochromene-3-carboxylate?
The canonical SMILES for [N,N'-di(propan-2-yl)carbamimidoyl] 6,8-dibromo-2-oxochromene-3-carboxylate is CC(C)/N=C(\NC(C)C)OC(=O)c1cc2cc(Br)cc(Br)c2oc1=O.
What is the InChIKey of [N,N'-di(propan-2-yl)carbamimidoyl] 6,8-dibromo-2-oxochromene-3-carboxylate?
The InChIKey is GKYJBXGWWLXAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2N2O4/c1-8(2)20-17(21-9(3)4)25-16(23)12-6-10-5-11(18)7-13(19)14(10)24-15(12)22/h5-9H,1-4H3,(H,20,21).
What are the key properties of [N,N'-di(propan-2-yl)carbamimidoyl] 6,8-dibromo-2-oxochromene-3-carboxylate?
[N,N'-di(propan-2-yl)carbamimidoyl] 6,8-dibromo-2-oxochromene-3-carboxylate has a molecular weight of 474.15 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N,N'-di(propan-2-yl)carbamimidoyl] 6,8-dibromo-2-oxochromene-3-carboxylate is sourced from PubChem (CID 100953045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).