2-(bromomethyl)indene-1,3-dione;2,3-dihydroinden-1-one;2-[(3-oxo-1,2-dihydroinden-2-yl)methyl]isoindole-1,3-dione

C37H28BrNO6 — CID 158279054

IUPAC2-(bromomethyl)indene-1,3-dione;2,3-dihydroinden-1-one;2-[(3-oxo-1,2-dihydroinden-2-yl)methyl]isoindole-1,3-dione
SMILESO=C1CCc2ccccc21.O=C1c2ccccc2C(=O)C1CBr.O=C1c2ccccc2CC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13NO3.C10H7BrO2.C9H8O/c20-16-12(9-11-5-1-2-6-13(11)16)10-19-17(21)14-7-3-4-8-15(14)18(19)22;11-5-8-9(12)6-3-1-2-4-7(6)10(8)13;10-9-6-5-7-3-1-2-4-8(7)9/h1-8,12H,9-10H2;1-4,8H,5H2;1-4H,5-6H2
InChIKeyGJZDPYOJTQCUJM-UHFFFAOYSA-N
MW662.54 g/mol
LogP6.23
Rot. Bonds3

About 2-(bromomethyl)indene-1,3-dione;2,3-dihydroinden-1-one;2-[(3-oxo-1,2-dihydroinden-2-yl)methyl]isoindole-1,3-dione

2-(bromomethyl)indene-1,3-dione;2,3-dihydroinden-1-one;2-[(3-oxo-1,2-dihydroinden-2-yl)methyl]isoindole-1,3-dione (PubChem CID 158279054) has the molecular formula C37H28BrNO6 and a molecular weight of 662.54 g/mol. Its IUPAC name is 2-(bromomethyl)indene-1,3-dione;2,3-dihydroinden-1-one;2-[(3-oxo-1,2-dihydroinden-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(bromomethyl)indene-1,3-dione;2,3-dihydroinden-1-one;2-[(3-oxo-1,2-dihydroinden-2-yl)methyl]isoindole-1,3-dione
PubChem CID158279054
Molecular FormulaC37H28BrNO6
Molecular Weight662.54 g/mol
Exact Mass661.11
IUPAC Name2-(bromomethyl)indene-1,3-dione;2,3-dihydroinden-1-one;2-[(3-oxo-1,2-dihydroinden-2-yl)methyl]isoindole-1,3-dione
SMILESO=C1CCc2ccccc21.O=C1c2ccccc2C(=O)C1CBr.O=C1c2ccccc2CC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13NO3.C10H7BrO2.C9H8O/c20-16-12(9-11-5-1-2-6-13(11)16)10-19-17(21)14-7-3-4-8-15(14)18(19)22;11-5-8-9(12)6-3-1-2-4-7(6)10(8)13;10-9-6-5-7-3-1-2-4-8(7)9/h1-8,12H,9-10H2;1-4,8H,5H2;1-4H,5-6H2
InChIKeyGJZDPYOJTQCUJM-UHFFFAOYSA-N
XLogP6.23
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.54
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[(2R)-3-oxo-1,2-dihydroinden-2-yl]methyl]-2,3-dihydroinden-1-one
CID 910021
2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione
CID 59938130
2-[(4-methylphenyl)methyl]-2,3-dihydroinden-1-one
CID 15544000
2-(2-fluoroethyl)-2,3-dihydroinden-1-one
CID 80695760
2-[(5-oxopyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 22958643
2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 871058
2-(methoxymethyl)-2,3-dihydroinden-1-one
CID 71409050
4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione
CID 123667942
2-(cyclopropylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 79429212
2-(oxan-2-ylmethyl)-2,3-dihydroinden-1-one
CID 79428633
2-propyl-3,4-dihydro-2H-naphthalen-1-one
CID 10877906
ethane;1-propylidene-3,4-dihydronaphthalen-2-one
CID 91507924

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)indene-1,3-dione;2,3-dihydroinden-1-one;2-[(3-oxo-1,2-dihydroinden-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-(bromomethyl)indene-1,3-dione;2,3-dihydroinden-1-one;2-[(3-oxo-1,2-dihydroinden-2-yl)methyl]isoindole-1,3-dione (CID 158279054) is 2-(bromomethyl)indene-1,3-dione;2,3-dihydroinden-1-one;2-[(3-oxo-1,2-dihydroinden-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(bromomethyl)indene-1,3-dione;2,3-dihydroinden-1-one;2-[(3-oxo-1,2-dihydroinden-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(bromomethyl)indene-1,3-dione;2,3-dihydroinden-1-one;2-[(3-oxo-1,2-dihydroinden-2-yl)methyl]isoindole-1,3-dione is O=C1CCc2ccccc21.O=C1c2ccccc2C(=O)C1CBr.O=C1c2ccccc2CC1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(bromomethyl)indene-1,3-dione;2,3-dihydroinden-1-one;2-[(3-oxo-1,2-dihydroinden-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is GJZDPYOJTQCUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3.C10H7BrO2.C9H8O/c20-16-12(9-11-5-1-2-6-13(11)16)10-19-17(21)14-7-3-4-8-15(14)18(19)22;11-5-8-9(12)6-3-1-2-4-7(6)10(8)13;10-9-6-5-7-3-1-2-4-8(7)9/h1-8,12H,9-10H2;1-4,8H,5H2;1-4H,5-6H2.
What are the key properties of 2-(bromomethyl)indene-1,3-dione;2,3-dihydroinden-1-one;2-[(3-oxo-1,2-dihydroinden-2-yl)methyl]isoindole-1,3-dione?
2-(bromomethyl)indene-1,3-dione;2,3-dihydroinden-1-one;2-[(3-oxo-1,2-dihydroinden-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 662.54 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)indene-1,3-dione;2,3-dihydroinden-1-one;2-[(3-oxo-1,2-dihydroinden-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 158279054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).