ethyl 6-bromo-4-carbamoyloxyindazole-1-carboxylate

C11H10BrN3O4 — CID 69190074

IUPACethyl 6-bromo-4-carbamoyloxyindazole-1-carboxylate
SMILESCCOC(=O)n1ncc2c(OC(N)=O)cc(Br)cc21
InChIInChI=1S/C11H10BrN3O4/c1-2-18-11(17)15-8-3-6(12)4-9(19-10(13)16)7(8)5-14-15/h3-5H,2H2,1H3,(H2,13,16)
InChIKeyFPCIPPNJQCCNRX-UHFFFAOYSA-N
MW328.12 g/mol
LogP2.26
Rot. Bonds2

About ethyl 6-bromo-4-carbamoyloxyindazole-1-carboxylate

ethyl 6-bromo-4-carbamoyloxyindazole-1-carboxylate (PubChem CID 69190074) has the molecular formula C11H10BrN3O4 and a molecular weight of 328.12 g/mol. Its IUPAC name is ethyl 6-bromo-4-carbamoyloxyindazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-carbamoyloxyindazole-1-carboxylate
PubChem CID69190074
Molecular FormulaC11H10BrN3O4
Molecular Weight328.12 g/mol
Exact Mass326.99
IUPAC Nameethyl 6-bromo-4-carbamoyloxyindazole-1-carboxylate
SMILESCCOC(=O)n1ncc2c(OC(N)=O)cc(Br)cc21
InChIInChI=1S/C11H10BrN3O4/c1-2-18-11(17)15-8-3-6(12)4-9(19-10(13)16)7(8)5-14-15/h3-5H,2H2,1H3,(H2,13,16)
InChIKeyFPCIPPNJQCCNRX-UHFFFAOYSA-N
XLogP2.26
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-carbamoyloxyindazole-1-carboxylate?
The IUPAC name of ethyl 6-bromo-4-carbamoyloxyindazole-1-carboxylate (CID 69190074) is ethyl 6-bromo-4-carbamoyloxyindazole-1-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-carbamoyloxyindazole-1-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-carbamoyloxyindazole-1-carboxylate is CCOC(=O)n1ncc2c(OC(N)=O)cc(Br)cc21.
What is the InChIKey of ethyl 6-bromo-4-carbamoyloxyindazole-1-carboxylate?
The InChIKey is FPCIPPNJQCCNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O4/c1-2-18-11(17)15-8-3-6(12)4-9(19-10(13)16)7(8)5-14-15/h3-5H,2H2,1H3,(H2,13,16).
What are the key properties of ethyl 6-bromo-4-carbamoyloxyindazole-1-carboxylate?
ethyl 6-bromo-4-carbamoyloxyindazole-1-carboxylate has a molecular weight of 328.12 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-carbamoyloxyindazole-1-carboxylate is sourced from PubChem (CID 69190074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).