(3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone

C12H14ClIN2O — CID 103805114

IUPAC(3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2ccc(I)c(Cl)c2)C1
InChIInChI=1S/C12H14ClIN2O/c1-15-9-4-5-16(7-9)12(17)8-2-3-11(14)10(13)6-8/h2-3,6,9,15H,4-5,7H2,1H3
InChIKeyOJMBKYSAQXDIEI-UHFFFAOYSA-N
MW364.61 g/mol
LogP2.38
Rot. Bonds2

About (3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone

(3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 103805114) has the molecular formula C12H14ClIN2O and a molecular weight of 364.61 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
PubChem CID103805114
Molecular FormulaC12H14ClIN2O
Molecular Weight364.61 g/mol
Exact Mass363.98
IUPAC Name(3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2ccc(I)c(Cl)c2)C1
InChIInChI=1S/C12H14ClIN2O/c1-15-9-4-5-16(7-9)12(17)8-2-3-11(14)10(13)6-8/h2-3,6,9,15H,4-5,7H2,1H3
InChIKeyOJMBKYSAQXDIEI-UHFFFAOYSA-N
XLogP2.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.61
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413636
(4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 112701154
1-(3-chloro-4-iodobenzoyl)-N-methylpiperidine-4-carboxamide
CID 103734766
(3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533788
(3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 103807433
(3,4-dichlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559758
(3-chloro-4-iodophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103734767
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 176731312
(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-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465868
[3-(methylamino)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 81467156

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone (CID 103805114) is (3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone is CNC1CCN(C(=O)c2ccc(I)c(Cl)c2)C1.
What is the InChIKey of (3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
The InChIKey is OJMBKYSAQXDIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClIN2O/c1-15-9-4-5-16(7-9)12(17)8-2-3-11(14)10(13)6-8/h2-3,6,9,15H,4-5,7H2,1H3.
What are the key properties of (3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
(3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 364.61 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 103805114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).