(3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone

C12H13ClINO2 — CID 103533788

IUPAC(3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2ccc(I)c(Cl)c2)C1
InChIInChI=1S/C12H13ClINO2/c1-17-9-4-5-15(7-9)12(16)8-2-3-11(14)10(13)6-8/h2-3,6,9H,4-5,7H2,1H3
InChIKeyYZJCBBAFWFPPFE-UHFFFAOYSA-N
MW365.60 g/mol
LogP2.81
Rot. Bonds2

About (3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone

(3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone (PubChem CID 103533788) has the molecular formula C12H13ClINO2 and a molecular weight of 365.60 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone
PubChem CID103533788
Molecular FormulaC12H13ClINO2
Molecular Weight365.60 g/mol
Exact Mass364.97
IUPAC Name(3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2ccc(I)c(Cl)c2)C1
InChIInChI=1S/C12H13ClINO2/c1-17-9-4-5-15(7-9)12(16)8-2-3-11(14)10(13)6-8/h2-3,6,9H,4-5,7H2,1H3
InChIKeyYZJCBBAFWFPPFE-UHFFFAOYSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.60
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-iodophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103734767
(3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 103805114
(3-chloro-4-hydroxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216506
(3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638925
[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
CID 106838833
1-(3-chloro-4-iodobenzoyl)-N-methylpiperidine-4-carboxamide
CID 103734766
(3-aminoazetidin-1-yl)-(3-chloro-4-iodophenyl)methanone
CID 103209522
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-chloro-4-iodophenyl)methanone
CID 103736039
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 84581364
[3-[(dimethylamino)methyl]phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 119073175
(3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 103807433

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone?
The IUPAC name of (3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone (CID 103533788) is (3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone?
The canonical SMILES for (3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone is COC1CCN(C(=O)c2ccc(I)c(Cl)c2)C1.
What is the InChIKey of (3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone?
The InChIKey is YZJCBBAFWFPPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClINO2/c1-17-9-4-5-15(7-9)12(16)8-2-3-11(14)10(13)6-8/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of (3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone?
(3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone has a molecular weight of 365.60 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 103533788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).