(3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one

C14H10BrNO2 — CID 705980

IUPAC(3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](Nc2ccccc2Br)c2ccccc21
InChIInChI=1S/C14H10BrNO2/c15-11-7-3-4-8-12(11)16-13-9-5-1-2-6-10(9)14(17)18-13/h1-8,13,16H/t13-/m0/s1
InChIKeyDPXRSEJWDQURIF-ZDUSSCGKSA-N
MW304.14 g/mol
LogP3.73
Rot. Bonds2

About (3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one

(3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one (PubChem CID 705980) has the molecular formula C14H10BrNO2 and a molecular weight of 304.14 g/mol. Its IUPAC name is (3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one
PubChem CID705980
Molecular FormulaC14H10BrNO2
Molecular Weight304.14 g/mol
Exact Mass302.99
IUPAC Name(3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](Nc2ccccc2Br)c2ccccc21
InChIInChI=1S/C14H10BrNO2/c15-11-7-3-4-8-12(11)16-13-9-5-1-2-6-10(9)14(17)18-13/h1-8,13,16H/t13-/m0/s1
InChIKeyDPXRSEJWDQURIF-ZDUSSCGKSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one (CID 705980) is (3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one is O=C1O[C@H](Nc2ccccc2Br)c2ccccc21.
What is the InChIKey of (3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one?
The InChIKey is DPXRSEJWDQURIF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H10BrNO2/c15-11-7-3-4-8-12(11)16-13-9-5-1-2-6-10(9)14(17)18-13/h1-8,13,16H/t13-/m0/s1.
What are the key properties of (3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one?
(3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one has a molecular weight of 304.14 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 705980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).