2-(1,3-dihydroisoindol-2-yl)cyclohexa-2,4-dien-1-one

C14H13NO — CID 173211112

IUPAC2-(1,3-dihydroisoindol-2-yl)cyclohexa-2,4-dien-1-one
SMILESO=C1CC=CC=C1N1Cc2ccccc2C1
InChIInChI=1S/C14H13NO/c16-14-8-4-3-7-13(14)15-9-11-5-1-2-6-12(11)10-15/h1-7H,8-10H2
InChIKeyFZXHBWCDMWIJAW-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.42
Rot. Bonds1

About 2-(1,3-dihydroisoindol-2-yl)cyclohexa-2,4-dien-1-one

2-(1,3-dihydroisoindol-2-yl)cyclohexa-2,4-dien-1-one (PubChem CID 173211112) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)cyclohexa-2,4-dien-1-one
PubChem CID173211112
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name2-(1,3-dihydroisoindol-2-yl)cyclohexa-2,4-dien-1-one
SMILESO=C1CC=CC=C1N1Cc2ccccc2C1
InChIInChI=1S/C14H13NO/c16-14-8-4-3-7-13(14)15-9-11-5-1-2-6-12(11)10-15/h1-7H,8-10H2
InChIKeyFZXHBWCDMWIJAW-UHFFFAOYSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 119035210
3-(1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one
CID 121205970
ethane;1-propan-2-yl-2,4-dihydroquinolin-3-one
CID 142243326
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CID 107028048

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)cyclohexa-2,4-dien-1-one (CID 173211112) is 2-(1,3-dihydroisoindol-2-yl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)cyclohexa-2,4-dien-1-one is O=C1CC=CC=C1N1Cc2ccccc2C1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)cyclohexa-2,4-dien-1-one?
The InChIKey is FZXHBWCDMWIJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO/c16-14-8-4-3-7-13(14)15-9-11-5-1-2-6-12(11)10-15/h1-7H,8-10H2.
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)cyclohexa-2,4-dien-1-one?
2-(1,3-dihydroisoindol-2-yl)cyclohexa-2,4-dien-1-one has a molecular weight of 211.26 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 173211112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).