[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl] carbamate

C17H13Br2NO3 — CID 174369218

IUPAC[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl] carbamate
SMILESNC(=O)Oc1ccccc1-c1oc2ccc(CCBr)cc2c1Br
InChIInChI=1S/C17H13Br2NO3/c18-8-7-10-5-6-14-12(9-10)15(19)16(22-14)11-3-1-2-4-13(11)23-17(20)21/h1-6,9H,7-8H2,(H2,20,21)
InChIKeyNNVPFTBUEPEDAC-UHFFFAOYSA-N
MW439.10 g/mol
LogP5.26
Rot. Bonds4

About [2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl] carbamate

[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl] carbamate (PubChem CID 174369218) has the molecular formula C17H13Br2NO3 and a molecular weight of 439.10 g/mol. Its IUPAC name is [2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl] carbamate.

Molecular Properties

Compound Name[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl] carbamate
PubChem CID174369218
Molecular FormulaC17H13Br2NO3
Molecular Weight439.10 g/mol
Exact Mass436.93
IUPAC Name[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl] carbamate
SMILESNC(=O)Oc1ccccc1-c1oc2ccc(CCBr)cc2c1Br
InChIInChI=1S/C17H13Br2NO3/c18-8-7-10-5-6-14-12(9-10)15(19)16(22-14)11-3-1-2-4-13(11)23-17(20)21/h1-6,9H,7-8H2,(H2,20,21)
InChIKeyNNVPFTBUEPEDAC-UHFFFAOYSA-N
XLogP5.26
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.10
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl] carbamate?
The IUPAC name of [2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl] carbamate (CID 174369218) is [2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl] carbamate.
What is the SMILES notation for [2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl] carbamate?
The canonical SMILES for [2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl] carbamate is NC(=O)Oc1ccccc1-c1oc2ccc(CCBr)cc2c1Br.
What is the InChIKey of [2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl] carbamate?
The InChIKey is NNVPFTBUEPEDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2NO3/c18-8-7-10-5-6-14-12(9-10)15(19)16(22-14)11-3-1-2-4-13(11)23-17(20)21/h1-6,9H,7-8H2,(H2,20,21).
What are the key properties of [2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl] carbamate?
[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl] carbamate has a molecular weight of 439.10 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl] carbamate is sourced from PubChem (CID 174369218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).