2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one

C14H15BrO — CID 25023064

IUPAC2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one
SMILESC=CCCC1(CBr)Cc2ccccc2C1=O
InChIInChI=1S/C14H15BrO/c1-2-3-8-14(10-15)9-11-6-4-5-7-12(11)13(14)16/h2,4-7H,1,3,8-10H2
InChIKeyIPSHOTINCFIBCH-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.77
Rot. Bonds4

About 2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one

2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one (PubChem CID 25023064) has the molecular formula C14H15BrO and a molecular weight of 279.18 g/mol. Its IUPAC name is 2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one.

Molecular Properties

Compound Name2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one
PubChem CID25023064
Molecular FormulaC14H15BrO
Molecular Weight279.18 g/mol
Exact Mass278.03
IUPAC Name2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one
SMILESC=CCCC1(CBr)Cc2ccccc2C1=O
InChIInChI=1S/C14H15BrO/c1-2-3-8-14(10-15)9-11-6-4-5-7-12(11)13(14)16/h2,4-7H,1,3,8-10H2
InChIKeyIPSHOTINCFIBCH-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-pent-4-enyl-2-prop-2-enyl-3,4-dihydronaphthalen-1-one
CID 162736648
2-(methoxymethyl)-2-propyl-3H-inden-1-one
CID 85221992
(2R)-2-hydroxy-2-prop-2-enyl-3,4-dihydronaphthalen-1-one
CID 100988945
2-(2-aminoethyl)-2-phenyl-3H-inden-1-one
CID 70864321
(2S)-2-methyl-2-prop-2-enyl-3,4-dihydronaphthalen-1-one
CID 45096682
2-but-3-enyl-4H-isoquinoline-1,3-dione
CID 58158002
4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid
CID 155321803
2-fluoro-2-(2-methylpropyl)-3H-inden-1-one
CID 59717541
(2S)-2-[(3-bromophenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]-3H-inden-1-one
CID 132991666
(2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]-3H-inden-1-one
CID 134962891
(2S)-2-hydroxy-2-[(1R)-1-phenylprop-2-enyl]-3H-inden-1-one
CID 134962581
3-(3-oxo-2-phenyl-1H-inden-2-yl)propanenitrile
CID 59542257

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one?
The IUPAC name of 2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one (CID 25023064) is 2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one.
What is the SMILES notation for 2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one?
The canonical SMILES for 2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one is C=CCCC1(CBr)Cc2ccccc2C1=O.
What is the InChIKey of 2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one?
The InChIKey is IPSHOTINCFIBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO/c1-2-3-8-14(10-15)9-11-6-4-5-7-12(11)13(14)16/h2,4-7H,1,3,8-10H2.
What are the key properties of 2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one?
2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one has a molecular weight of 279.18 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one is sourced from PubChem (CID 25023064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).