(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone

C13H16BrNO — CID 60974699

IUPAC(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCCN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO/c1-2-12-7-4-8-15(12)13(16)10-5-3-6-11(14)9-10/h3,5-6,9,12H,2,4,7-8H2,1H3
InChIKeyMCHXGTMBEGOAOA-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.46
Rot. Bonds2

About (3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone

(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone (PubChem CID 60974699) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is (3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
PubChem CID60974699
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCCN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO/c1-2-12-7-4-8-15(12)13(16)10-5-3-6-11(14)9-10/h3,5-6,9,12H,2,4,7-8H2,1H3
InChIKeyMCHXGTMBEGOAOA-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 90585652
(3-aminophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60973373
(2-ethylpyrrolidin-1-yl)-phenylmethanone
CID 20577009
(3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone
CID 63393628
1-(3-bromophenyl)-2-(2-ethylpyrrolidin-1-yl)ethanone
CID 54886122
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104
(3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 79458333
3-(2-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 54885699
(3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 103841917
(3-aminophenyl)-(2-ethylazepan-1-yl)methanone;hydrochloride
CID 119793415
(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40543984
3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906648

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone (CID 60974699) is (3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone is CCC1CCCN1C(=O)c1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The InChIKey is MCHXGTMBEGOAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-2-12-7-4-8-15(12)13(16)10-5-3-6-11(14)9-10/h3,5-6,9,12H,2,4,7-8H2,1H3.
What are the key properties of (3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone has a molecular weight of 282.18 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 60974699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).