(3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one

C15H12ClNO2 — CID 706028

IUPAC(3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one
SMILESCc1ccc(Cl)cc1N[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C15H12ClNO2/c1-9-6-7-10(16)8-13(9)17-14-11-4-2-3-5-12(11)15(18)19-14/h2-8,14,17H,1H3/t14-/m0/s1
InChIKeyPHIJICDQJGQSRT-AWEZNQCLSA-N
MW273.72 g/mol
LogP3.93
Rot. Bonds2

About (3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one

(3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one (PubChem CID 706028) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is (3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one
PubChem CID706028
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name(3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one
SMILESCc1ccc(Cl)cc1N[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C15H12ClNO2/c1-9-6-7-10(16)8-13(9)17-14-11-4-2-3-5-12(11)15(18)19-14/h2-8,14,17H,1H3/t14-/m0/s1
InChIKeyPHIJICDQJGQSRT-AWEZNQCLSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one (CID 706028) is (3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one is Cc1ccc(Cl)cc1N[C@H]1OC(=O)c2ccccc21.
What is the InChIKey of (3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one?
The InChIKey is PHIJICDQJGQSRT-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12ClNO2/c1-9-6-7-10(16)8-13(9)17-14-11-4-2-3-5-12(11)15(18)19-14/h2-8,14,17H,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one?
(3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one has a molecular weight of 273.72 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 706028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).