(2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone

C16H15ClN2O5 — CID 172614136

IUPAC(2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
SMILESCNc1cccc2c1CN(C(=O)c1c(Cl)cc(OO)cc1OO)C2
InChIInChI=1S/C16H15ClN2O5/c1-18-13-4-2-3-9-7-19(8-11(9)13)16(20)15-12(17)5-10(23-21)6-14(15)24-22/h2-6,18,21-22H,7-8H2,1H3
InChIKeyVGQSCSUOJTWANS-UHFFFAOYSA-N
MW350.76 g/mol
LogP3.24
Rot. Bonds4

About (2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone

(2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 172614136) has the molecular formula C16H15ClN2O5 and a molecular weight of 350.76 g/mol. Its IUPAC name is (2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID172614136
Molecular FormulaC16H15ClN2O5
Molecular Weight350.76 g/mol
Exact Mass350.07
IUPAC Name(2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
SMILESCNc1cccc2c1CN(C(=O)c1c(Cl)cc(OO)cc1OO)C2
InChIInChI=1S/C16H15ClN2O5/c1-18-13-4-2-3-9-7-19(8-11(9)13)16(20)15-12(17)5-10(23-21)6-14(15)24-22/h2-6,18,21-22H,7-8H2,1H3
InChIKeyVGQSCSUOJTWANS-UHFFFAOYSA-N
XLogP3.24
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 172613755
1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 20754713
(4-bromo-1,3-dihydroisoindol-2-yl)-(2-chlorophenyl)methanone
CID 172876012
1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone
CID 117006160
2-chloro-6-(methylamino)benzamide
CID 58906344
1-[4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone
CID 117006161
3-[2-[2,6-dichloro-4-(2-methoxyethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-methylpropanoic acid
CID 170016333
2-tert-butyl-N-methyl-1,3-dihydroisoindol-4-amine
CID 117006127
methyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate
CID 20754795
5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 170835790
ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 143812546
N-[2-(3-chloro-2-fluoro-6-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide
CID 172613778

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone (CID 172614136) is (2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone is CNc1cccc2c1CN(C(=O)c1c(Cl)cc(OO)cc1OO)C2.
What is the InChIKey of (2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is VGQSCSUOJTWANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5/c1-18-13-4-2-3-9-7-19(8-11(9)13)16(20)15-12(17)5-10(23-21)6-14(15)24-22/h2-6,18,21-22H,7-8H2,1H3.
What are the key properties of (2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone?
(2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 350.76 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 172614136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).