(2-bromo-2-adamantyl)-phenylmethanone

C17H19BrO — CID 10245377

IUPAC(2-bromo-2-adamantyl)-phenylmethanone
SMILESO=C(c1ccccc1)C1(Br)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H19BrO/c18-17(16(19)13-4-2-1-3-5-13)14-7-11-6-12(9-14)10-15(17)8-11/h1-5,11-12,14-15H,6-10H2
InChIKeyMQRBYSQKPONIPN-UHFFFAOYSA-N
MW319.24 g/mol
LogP4.46
Rot. Bonds2

About (2-bromo-2-adamantyl)-phenylmethanone

(2-bromo-2-adamantyl)-phenylmethanone (PubChem CID 10245377) has the molecular formula C17H19BrO and a molecular weight of 319.24 g/mol. Its IUPAC name is (2-bromo-2-adamantyl)-phenylmethanone.

Molecular Properties

Compound Name(2-bromo-2-adamantyl)-phenylmethanone
PubChem CID10245377
Molecular FormulaC17H19BrO
Molecular Weight319.24 g/mol
Exact Mass318.06
IUPAC Name(2-bromo-2-adamantyl)-phenylmethanone
SMILESO=C(c1ccccc1)C1(Br)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H19BrO/c18-17(16(19)13-4-2-1-3-5-13)14-7-11-6-12(9-14)10-15(17)8-11/h1-5,11-12,14-15H,6-10H2
InChIKeyMQRBYSQKPONIPN-UHFFFAOYSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone
CID 11741375
1-adamantyl benzoate
CID 2753105
adamantane;(4-fluorophenyl)-phenylmethanone
CID 174728613
[(1R,3Z,4S)-2-benzoyl-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]-phenylmethanone
CID 92527265
(1-fluorocyclopropyl)-phenylmethanone
CID 18983537
(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
CID 132510708
(1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 151583595
3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid
CID 68789532
2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione
CID 570219
1,2-diphenylethane-1,2-dione;iron
CID 70488368
methyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate
CID 134986247
adamantane-1-carboxylic acid;benzamide
CID 175381809

Frequently Asked Questions

What is the IUPAC name of (2-bromo-2-adamantyl)-phenylmethanone?
The IUPAC name of (2-bromo-2-adamantyl)-phenylmethanone (CID 10245377) is (2-bromo-2-adamantyl)-phenylmethanone.
What is the SMILES notation for (2-bromo-2-adamantyl)-phenylmethanone?
The canonical SMILES for (2-bromo-2-adamantyl)-phenylmethanone is O=C(c1ccccc1)C1(Br)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-bromo-2-adamantyl)-phenylmethanone?
The InChIKey is MQRBYSQKPONIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO/c18-17(16(19)13-4-2-1-3-5-13)14-7-11-6-12(9-14)10-15(17)8-11/h1-5,11-12,14-15H,6-10H2.
What are the key properties of (2-bromo-2-adamantyl)-phenylmethanone?
(2-bromo-2-adamantyl)-phenylmethanone has a molecular weight of 319.24 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2-adamantyl)-phenylmethanone is sourced from PubChem (CID 10245377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).