(4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone

C12H13BrClNO — CID 63396170

IUPAC(4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCC(CCl)C1
InChIInChI=1S/C12H13BrClNO/c13-11-3-1-10(2-4-11)12(16)15-6-5-9(7-14)8-15/h1-4,9H,5-8H2
InChIKeyMIRPQDNMBCBUAY-UHFFFAOYSA-N
MW302.60 g/mol
LogP3.15
Rot. Bonds2

About (4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone

(4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone (PubChem CID 63396170) has the molecular formula C12H13BrClNO and a molecular weight of 302.60 g/mol. Its IUPAC name is (4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
PubChem CID63396170
Molecular FormulaC12H13BrClNO
Molecular Weight302.60 g/mol
Exact Mass300.99
IUPAC Name(4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCC(CCl)C1
InChIInChI=1S/C12H13BrClNO/c13-11-3-1-10(2-4-11)12(16)15-6-5-9(7-14)8-15/h1-4,9H,5-8H2
InChIKeyMIRPQDNMBCBUAY-UHFFFAOYSA-N
XLogP3.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.60
LogP ≤ 53.15
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

(4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801097
4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 63396004
(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81488165
[4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80678679
[3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80661392
(4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63395660
[3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone
CID 55187608
[3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 63744725
(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55187606
(4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 63393021
(4-bromophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901069
(4-bromophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81466873

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone (CID 63396170) is (4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(Br)cc1)N1CCC(CCl)C1.
What is the InChIKey of (4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is MIRPQDNMBCBUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO/c13-11-3-1-10(2-4-11)12(16)15-6-5-9(7-14)8-15/h1-4,9H,5-8H2.
What are the key properties of (4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
(4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 302.60 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 63396170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).