(N,N'-ditert-butylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate

C19H23BrN2O4 — CID 100953052

IUPAC(N,N'-ditert-butylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate
SMILESCC(C)(C)/N=C(\NC(C)(C)C)OC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C19H23BrN2O4/c1-18(2,3)21-17(22-19(4,5)6)26-16(24)13-10-11-9-12(20)7-8-14(11)25-15(13)23/h7-10H,1-6H3,(H,21,22)
InChIKeyPDWRCOHVHCVCDA-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.25
Rot. Bonds1

About (N,N'-ditert-butylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate

(N,N'-ditert-butylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate (PubChem CID 100953052) has the molecular formula C19H23BrN2O4 and a molecular weight of 423.31 g/mol. Its IUPAC name is (N,N'-ditert-butylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(N,N'-ditert-butylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate
PubChem CID100953052
Molecular FormulaC19H23BrN2O4
Molecular Weight423.31 g/mol
Exact Mass422.08
IUPAC Name(N,N'-ditert-butylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate
SMILESCC(C)(C)/N=C(\NC(C)(C)C)OC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C19H23BrN2O4/c1-18(2,3)21-17(22-19(4,5)6)26-16(24)13-10-11-9-12(20)7-8-14(11)25-15(13)23/h7-10H,1-6H3,(H,21,22)
InChIKeyPDWRCOHVHCVCDA-UHFFFAOYSA-N
XLogP4.25
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.25
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-bromo-N-(tert-butyl)-2-oxo-2H-chromene-3-carboxamide
CID 2452099
6-bromo-N-(2-methylbutan-2-yl)-2-oxochromene-3-carboxamide
CID 2531891
(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'-di(propan-2-yl)carbamimidoyl] 6,8-dibromo-2-oxochromene-3-carboxylate
CID 100953045
(N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate
CID 100953051
(N,N'-ditert-butylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate
CID 100953053
(N,N'-ditert-butylcarbamimidoyl) 5-methoxy-2-oxochromene-3-carboxylate
CID 100953056
6-bromo-N-tert-butyl-N-(tert-butylcarbamoyl)-2-oxochromene-3-carboxamide
CID 100953059

Frequently Asked Questions

What is the IUPAC name of (N,N'-ditert-butylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate?
The IUPAC name of (N,N'-ditert-butylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate (CID 100953052) is (N,N'-ditert-butylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate.
What is the SMILES notation for (N,N'-ditert-butylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate?
The canonical SMILES for (N,N'-ditert-butylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate is CC(C)(C)/N=C(\NC(C)(C)C)OC(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of (N,N'-ditert-butylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate?
The InChIKey is PDWRCOHVHCVCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O4/c1-18(2,3)21-17(22-19(4,5)6)26-16(24)13-10-11-9-12(20)7-8-14(11)25-15(13)23/h7-10H,1-6H3,(H,21,22).
What are the key properties of (N,N'-ditert-butylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate?
(N,N'-ditert-butylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate has a molecular weight of 423.31 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (N,N'-ditert-butylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate is sourced from PubChem (CID 100953052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).