[2-[(5-bromo-3-oxo-1H-2-benzofuran-1-yl)methyl]phenyl] carbamate

C16H12BrNO4 — CID 175498875

IUPAC[2-[(5-bromo-3-oxo-1H-2-benzofuran-1-yl)methyl]phenyl] carbamate
SMILESNC(=O)Oc1ccccc1CC1OC(=O)c2cc(Br)ccc21
InChIInChI=1S/C16H12BrNO4/c17-10-5-6-11-12(8-10)15(19)21-14(11)7-9-3-1-2-4-13(9)22-16(18)20/h1-6,8,14H,7H2,(H2,18,20)
InChIKeyYRJNRALHFFFKEF-UHFFFAOYSA-N
MW362.18 g/mol
LogP3.36
Rot. Bonds3

About [2-[(5-bromo-3-oxo-1H-2-benzofuran-1-yl)methyl]phenyl] carbamate

[2-[(5-bromo-3-oxo-1H-2-benzofuran-1-yl)methyl]phenyl] carbamate (PubChem CID 175498875) has the molecular formula C16H12BrNO4 and a molecular weight of 362.18 g/mol. Its IUPAC name is [2-[(5-bromo-3-oxo-1H-2-benzofuran-1-yl)methyl]phenyl] carbamate.

Molecular Properties

Compound Name[2-[(5-bromo-3-oxo-1H-2-benzofuran-1-yl)methyl]phenyl] carbamate
PubChem CID175498875
Molecular FormulaC16H12BrNO4
Molecular Weight362.18 g/mol
Exact Mass360.99
IUPAC Name[2-[(5-bromo-3-oxo-1H-2-benzofuran-1-yl)methyl]phenyl] carbamate
SMILESNC(=O)Oc1ccccc1CC1OC(=O)c2cc(Br)ccc21
InChIInChI=1S/C16H12BrNO4/c17-10-5-6-11-12(8-10)15(19)21-14(11)7-9-3-1-2-4-13(9)22-16(18)20/h1-6,8,14H,7H2,(H2,18,20)
InChIKeyYRJNRALHFFFKEF-UHFFFAOYSA-N
XLogP3.36
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromo-3-oxo-1H-2-benzofuran-1-yl)methyl]phenyl] carbamate?
The IUPAC name of [2-[(5-bromo-3-oxo-1H-2-benzofuran-1-yl)methyl]phenyl] carbamate (CID 175498875) is [2-[(5-bromo-3-oxo-1H-2-benzofuran-1-yl)methyl]phenyl] carbamate.
What is the SMILES notation for [2-[(5-bromo-3-oxo-1H-2-benzofuran-1-yl)methyl]phenyl] carbamate?
The canonical SMILES for [2-[(5-bromo-3-oxo-1H-2-benzofuran-1-yl)methyl]phenyl] carbamate is NC(=O)Oc1ccccc1CC1OC(=O)c2cc(Br)ccc21.
What is the InChIKey of [2-[(5-bromo-3-oxo-1H-2-benzofuran-1-yl)methyl]phenyl] carbamate?
The InChIKey is YRJNRALHFFFKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO4/c17-10-5-6-11-12(8-10)15(19)21-14(11)7-9-3-1-2-4-13(9)22-16(18)20/h1-6,8,14H,7H2,(H2,18,20).
What are the key properties of [2-[(5-bromo-3-oxo-1H-2-benzofuran-1-yl)methyl]phenyl] carbamate?
[2-[(5-bromo-3-oxo-1H-2-benzofuran-1-yl)methyl]phenyl] carbamate has a molecular weight of 362.18 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-bromo-3-oxo-1H-2-benzofuran-1-yl)methyl]phenyl] carbamate is sourced from PubChem (CID 175498875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).