(3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one

C14H10N4O — CID 102207544

IUPAC(3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@@H](n2nnc3ccccc32)c2ccccc21
InChIInChI=1S/C14H10N4O/c19-14-10-6-2-1-5-9(10)13(15-14)18-12-8-4-3-7-11(12)16-17-18/h1-8,13H,(H,15,19)/t13-/m0/s1
InChIKeyXRTWVIIMSHSQRK-ZDUSSCGKSA-N
MW250.26 g/mol
LogP1.72
Rot. Bonds1

About (3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one

(3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one (PubChem CID 102207544) has the molecular formula C14H10N4O and a molecular weight of 250.26 g/mol. Its IUPAC name is (3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one
PubChem CID102207544
Molecular FormulaC14H10N4O
Molecular Weight250.26 g/mol
Exact Mass250.09
IUPAC Name(3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@@H](n2nnc3ccccc32)c2ccccc21
InChIInChI=1S/C14H10N4O/c19-14-10-6-2-1-5-9(10)13(15-14)18-12-8-4-3-7-11(12)16-17-18/h1-8,13H,(H,15,19)/t13-/m0/s1
InChIKeyXRTWVIIMSHSQRK-ZDUSSCGKSA-N
XLogP1.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 3771759
N-[3-(benzotriazol-1-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 95136208
9H-fluoren-9-ylmethyl benzotriazole-1-carboxylate
CID 39846786
1-(8-azabicyclo[3.2.1]octan-3-yl)benzotriazole
CID 147017179
3-(9H-fluoren-9-ylmethyl)-1,2,3-benzotriazin-4-one
CID 11723833
3-(benzotriazol-1-yl)-2-[2-(2-methylphenyl)sulfanylethyl]-3H-isoindol-1-one
CID 3847327
[(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid
CID 138597703
3-acetyl-2,3-dihydroisoindol-1-one
CID 58837111
(3aS,9bR)-2-tert-butyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]isoquinoline-1,3,5-trione
CID 138964072
ethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate
CID 3746019
azanium 1-oxidobenzotriazole
CID 23118068
3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314241

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one (CID 102207544) is (3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one is O=C1N[C@@H](n2nnc3ccccc32)c2ccccc21.
What is the InChIKey of (3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is XRTWVIIMSHSQRK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H10N4O/c19-14-10-6-2-1-5-9(10)13(15-14)18-12-8-4-3-7-11(12)16-17-18/h1-8,13H,(H,15,19)/t13-/m0/s1.
What are the key properties of (3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one?
(3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 250.26 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 102207544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).