4-chloro-2,3-dihydroisoindol-1-one

C8H6ClNO — CID 53404273

IUPAC4-chloro-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c(Cl)cccc21
InChIInChI=1S/C8H6ClNO/c9-7-3-1-2-5-6(7)4-10-8(5)11/h1-3H,4H2,(H,10,11)
InChIKeyUCZAYZNTAWBJRF-UHFFFAOYSA-N
MW167.59 g/mol
LogP1.58
Rot. Bonds

About 4-chloro-2,3-dihydroisoindol-1-one

4-chloro-2,3-dihydroisoindol-1-one (PubChem CID 53404273) has the molecular formula C8H6ClNO and a molecular weight of 167.59 g/mol. Its IUPAC name is 4-chloro-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-chloro-2,3-dihydroisoindol-1-one
PubChem CID53404273
Molecular FormulaC8H6ClNO
Molecular Weight167.59 g/mol
Exact Mass167.01
IUPAC Name4-chloro-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c(Cl)cccc21
InChIInChI=1S/C8H6ClNO/c9-7-3-1-2-5-6(7)4-10-8(5)11/h1-3H,4H2,(H,10,11)
InChIKeyUCZAYZNTAWBJRF-UHFFFAOYSA-N
XLogP1.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.59
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 10199
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6-Chloro-2,3-dihydro-1H-isoindol-1-one
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N-Benzyl-2-chloro-benzamide
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CID 669768
3-chloro-N-(2-methylpropyl)benzamide
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CID 835434
2-Chloro-N-isobutylbenzamide
CID 220920
N-Butyl-3-chlorobenzamide
CID 3552304
N-[(3-chlorophenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2097228
N-allyl-3,5-dichlorobenzenecarboxamide
CID 2767299

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-chloro-2,3-dihydroisoindol-1-one (CID 53404273) is 4-chloro-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-chloro-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-chloro-2,3-dihydroisoindol-1-one is O=C1NCc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2,3-dihydroisoindol-1-one?
The InChIKey is UCZAYZNTAWBJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO/c9-7-3-1-2-5-6(7)4-10-8(5)11/h1-3H,4H2,(H,10,11).
What are the key properties of 4-chloro-2,3-dihydroisoindol-1-one?
4-chloro-2,3-dihydroisoindol-1-one has a molecular weight of 167.59 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 53404273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).