4,7-di(propan-2-yl)-2,3-dihydroisoindol-1-one

C14H19NO — CID 130377863

IUPAC4,7-di(propan-2-yl)-2,3-dihydroisoindol-1-one
SMILESCC(C)c1ccc(C(C)C)c2c1CNC2=O
InChIInChI=1S/C14H19NO/c1-8(2)10-5-6-11(9(3)4)13-12(10)7-15-14(13)16/h5-6,8-9H,7H2,1-4H3,(H,15,16)
InChIKeyAECASVPPHACARN-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.18
Rot. Bonds2

About 4,7-di(propan-2-yl)-2,3-dihydroisoindol-1-one

4,7-di(propan-2-yl)-2,3-dihydroisoindol-1-one (PubChem CID 130377863) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4,7-di(propan-2-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4,7-di(propan-2-yl)-2,3-dihydroisoindol-1-one
PubChem CID130377863
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4,7-di(propan-2-yl)-2,3-dihydroisoindol-1-one
SMILESCC(C)c1ccc(C(C)C)c2c1CNC2=O
InChIInChI=1S/C14H19NO/c1-8(2)10-5-6-11(9(3)4)13-12(10)7-15-14(13)16/h5-6,8-9H,7H2,1-4H3,(H,15,16)
InChIKeyAECASVPPHACARN-UHFFFAOYSA-N
XLogP3.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;4-methyl-7-propan-2-yl-2,3-dihydroisoindol-1-one
CID 145358935
4,7-di(propan-2-yl)isoindole-1,3-dione
CID 152870572
piperidine-2,6-dione;4-propan-2-yl-2,3-dihydroisoindol-1-one
CID 156794502
4,7-bis(trimethylsilyl)-2,3-dihydroisoindol-1-one
CID 101131671
4-(1-aminoethyl)-2,3-dihydroisoindol-1-one
CID 84717756
4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen
CID 166478199
4,5,6,7-tetramethyl-2,3-dihydroisoindol-1-one
CID 21365387
4,9-diethoxy-1,2-dihydrobenzo[f]isoindol-3-one
CID 141185201
4,5-dimethyl-2,3-dihydroisoindol-1-one
CID 57076044
10-azatetracyclo[6.3.0.02,4.05,7]undeca-1,4,7-trien-9-one
CID 142758016
4-methoxy-7-methyl-2,3-dihydroisoindol-1-one
CID 130064642
4-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129285993

Frequently Asked Questions

What is the IUPAC name of 4,7-di(propan-2-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 4,7-di(propan-2-yl)-2,3-dihydroisoindol-1-one (CID 130377863) is 4,7-di(propan-2-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4,7-di(propan-2-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4,7-di(propan-2-yl)-2,3-dihydroisoindol-1-one is CC(C)c1ccc(C(C)C)c2c1CNC2=O.
What is the InChIKey of 4,7-di(propan-2-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is AECASVPPHACARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-8(2)10-5-6-11(9(3)4)13-12(10)7-15-14(13)16/h5-6,8-9H,7H2,1-4H3,(H,15,16).
What are the key properties of 4,7-di(propan-2-yl)-2,3-dihydroisoindol-1-one?
4,7-di(propan-2-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 217.31 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-di(propan-2-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 130377863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).