(N,N'-ditert-butylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate

C19H22Br2N2O4 — CID 100953053

IUPAC(N,N'-ditert-butylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate
SMILESCC(C)(C)/N=C(\NC(C)(C)C)OC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C19H22Br2N2O4/c1-18(2,3)22-17(23-19(4,5)6)27-16(25)12-8-10-7-11(20)9-13(21)14(10)26-15(12)24/h7-9H,1-6H3,(H,22,23)
InChIKeyIZBYTOKDJDBRCT-UHFFFAOYSA-N
MW502.20 g/mol
LogP5.02
Rot. Bonds1

About (N,N'-ditert-butylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate

(N,N'-ditert-butylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate (PubChem CID 100953053) has the molecular formula C19H22Br2N2O4 and a molecular weight of 502.20 g/mol. Its IUPAC name is (N,N'-ditert-butylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(N,N'-ditert-butylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate
PubChem CID100953053
Molecular FormulaC19H22Br2N2O4
Molecular Weight502.20 g/mol
Exact Mass499.99
IUPAC Name(N,N'-ditert-butylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate
SMILESCC(C)(C)/N=C(\NC(C)(C)C)OC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C19H22Br2N2O4/c1-18(2,3)22-17(23-19(4,5)6)27-16(25)12-8-10-7-11(20)9-13(21)14(10)26-15(12)24/h7-9H,1-6H3,(H,22,23)
InChIKeyIZBYTOKDJDBRCT-UHFFFAOYSA-N
XLogP5.02
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.20
LogP ≤ 55.02
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-N-tert-butyl-2-oxochromene-3-carboxamide
CID 19133248
(N,N'-dicyclohexylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate
CID 10096492
(N,N'-dicyclohexylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate
CID 11757374
(6,8-dibromo-2-oxochromen-3-yl)-N-(1,1,3,3-tetramethylbutyl)carboxamide
CID 16645611
[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-bromo-2-oxochromene-3-carboxylate
CID 100953052

Frequently Asked Questions

What is the IUPAC name of (N,N'-ditert-butylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate?
The IUPAC name of (N,N'-ditert-butylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate (CID 100953053) is (N,N'-ditert-butylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate.
What is the SMILES notation for (N,N'-ditert-butylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate?
The canonical SMILES for (N,N'-ditert-butylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate is CC(C)(C)/N=C(\NC(C)(C)C)OC(=O)c1cc2cc(Br)cc(Br)c2oc1=O.
What is the InChIKey of (N,N'-ditert-butylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate?
The InChIKey is IZBYTOKDJDBRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Br2N2O4/c1-18(2,3)22-17(23-19(4,5)6)27-16(25)12-8-10-7-11(20)9-13(21)14(10)26-15(12)24/h7-9H,1-6H3,(H,22,23).
What are the key properties of (N,N'-ditert-butylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate?
(N,N'-ditert-butylcarbamimidoyl) 6,8-dibromo-2-oxochromene-3-carboxylate has a molecular weight of 502.20 g/mol, XLogP of 5.02, 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) 6,8-dibromo-2-oxochromene-3-carboxylate is sourced from PubChem (CID 100953053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).