(3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone

C12H14BrNO2 — CID 107672985

IUPAC(3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
SMILESCc1cc(O)ccc1C(=O)N1CCC(Br)C1
InChIInChI=1S/C12H14BrNO2/c1-8-6-10(15)2-3-11(8)12(16)14-5-4-9(13)7-14/h2-3,6,9,15H,4-5,7H2,1H3
InChIKeyLQMMYZYWAJUCSC-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.31
Rot. Bonds1

About (3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone

(3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone (PubChem CID 107672985) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is (3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone.

Molecular Properties

Compound Name(3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
PubChem CID107672985
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name(3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
SMILESCc1cc(O)ccc1C(=O)N1CCC(Br)C1
InChIInChI=1S/C12H14BrNO2/c1-8-6-10(15)2-3-11(8)12(16)14-5-4-9(13)7-14/h2-3,6,9,15H,4-5,7H2,1H3
InChIKeyLQMMYZYWAJUCSC-UHFFFAOYSA-N
XLogP2.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-2-methylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 103863834
1-(4-hydroxy-2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 103865451
(4-hydroxy-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103863645
(3,4-dimethylpiperazin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 103873477
[4-(1-aminoethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107672038
[3-(dimethylamino)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 103863767
(4-hydroxy-2-methylphenyl)-(3-methoxypiperidin-1-yl)methanone
CID 103865425
(4-hydroxy-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 103865632
[4-(1-chloroethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107673269
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(4-hydroxy-2-methylphenyl)methanone
CID 103863739
(3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 80677896
[4-(ethylamino)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107670477

Frequently Asked Questions

What is the IUPAC name of (3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone?
The IUPAC name of (3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone (CID 107672985) is (3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone.
What is the SMILES notation for (3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone?
The canonical SMILES for (3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone is Cc1cc(O)ccc1C(=O)N1CCC(Br)C1.
What is the InChIKey of (3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone?
The InChIKey is LQMMYZYWAJUCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8-6-10(15)2-3-11(8)12(16)14-5-4-9(13)7-14/h2-3,6,9,15H,4-5,7H2,1H3.
What are the key properties of (3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone?
(3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone has a molecular weight of 284.15 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone is sourced from PubChem (CID 107672985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).