ethyl N-[6-bromo-2-(4-nitrosobenzoyl)-1-benzofuran-3-yl]carbamate

C18H13BrN2O5 — CID 90738021

IUPACethyl N-[6-bromo-2-(4-nitrosobenzoyl)-1-benzofuran-3-yl]carbamate
SMILESCCOC(=O)Nc1c(C(=O)c2ccc(N=O)cc2)oc2cc(Br)ccc12
InChIInChI=1S/C18H13BrN2O5/c1-2-25-18(23)20-15-13-8-5-11(19)9-14(13)26-17(15)16(22)10-3-6-12(21-24)7-4-10/h3-9H,2H2,1H3,(H,20,23)
InChIKeyCRZLNUWCMBEQLZ-UHFFFAOYSA-N
MW417.22 g/mol
LogP5.39
Rot. Bonds5

About ethyl N-[6-bromo-2-(4-nitrosobenzoyl)-1-benzofuran-3-yl]carbamate

ethyl N-[6-bromo-2-(4-nitrosobenzoyl)-1-benzofuran-3-yl]carbamate (PubChem CID 90738021) has the molecular formula C18H13BrN2O5 and a molecular weight of 417.22 g/mol. Its IUPAC name is ethyl N-[6-bromo-2-(4-nitrosobenzoyl)-1-benzofuran-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-bromo-2-(4-nitrosobenzoyl)-1-benzofuran-3-yl]carbamate
PubChem CID90738021
Molecular FormulaC18H13BrN2O5
Molecular Weight417.22 g/mol
Exact Mass416.00
IUPAC Nameethyl N-[6-bromo-2-(4-nitrosobenzoyl)-1-benzofuran-3-yl]carbamate
SMILESCCOC(=O)Nc1c(C(=O)c2ccc(N=O)cc2)oc2cc(Br)ccc12
InChIInChI=1S/C18H13BrN2O5/c1-2-25-18(23)20-15-13-8-5-11(19)9-14(13)26-17(15)16(22)10-3-6-12(21-24)7-4-10/h3-9H,2H2,1H3,(H,20,23)
InChIKeyCRZLNUWCMBEQLZ-UHFFFAOYSA-N
XLogP5.39
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.22
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-bromo-2-(4-nitrosobenzoyl)-1-benzofuran-3-yl]carbamate?
The IUPAC name of ethyl N-[6-bromo-2-(4-nitrosobenzoyl)-1-benzofuran-3-yl]carbamate (CID 90738021) is ethyl N-[6-bromo-2-(4-nitrosobenzoyl)-1-benzofuran-3-yl]carbamate.
What is the SMILES notation for ethyl N-[6-bromo-2-(4-nitrosobenzoyl)-1-benzofuran-3-yl]carbamate?
The canonical SMILES for ethyl N-[6-bromo-2-(4-nitrosobenzoyl)-1-benzofuran-3-yl]carbamate is CCOC(=O)Nc1c(C(=O)c2ccc(N=O)cc2)oc2cc(Br)ccc12.
What is the InChIKey of ethyl N-[6-bromo-2-(4-nitrosobenzoyl)-1-benzofuran-3-yl]carbamate?
The InChIKey is CRZLNUWCMBEQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O5/c1-2-25-18(23)20-15-13-8-5-11(19)9-14(13)26-17(15)16(22)10-3-6-12(21-24)7-4-10/h3-9H,2H2,1H3,(H,20,23).
What are the key properties of ethyl N-[6-bromo-2-(4-nitrosobenzoyl)-1-benzofuran-3-yl]carbamate?
ethyl N-[6-bromo-2-(4-nitrosobenzoyl)-1-benzofuran-3-yl]carbamate has a molecular weight of 417.22 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-bromo-2-(4-nitrosobenzoyl)-1-benzofuran-3-yl]carbamate is sourced from PubChem (CID 90738021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).