(3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride

C14H17Cl2IN2O — CID 119638925

IUPAC(3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(I)c(Cl)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16ClIN2O.ClH/c15-12-7-9(1-4-13(12)16)14(19)18-6-5-10-2-3-11(8-18)17-10;/h1,4,7,10-11,17H,2-3,5-6,8H2;1H
InChIKeyMOBLLADLSWMTQY-UHFFFAOYSA-N
MW427.11 g/mol
LogP3.33
Rot. Bonds1

About (3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride

(3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (PubChem CID 119638925) has the molecular formula C14H17Cl2IN2O and a molecular weight of 427.11 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
PubChem CID119638925
Molecular FormulaC14H17Cl2IN2O
Molecular Weight427.11 g/mol
Exact Mass425.98
IUPAC Name(3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(I)c(Cl)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16ClIN2O.ClH/c15-12-7-9(1-4-13(12)16)14(19)18-6-5-10-2-3-11(8-18)17-10;/h1,4,7,10-11,17H,2-3,5-6,8H2;1H
InChIKeyMOBLLADLSWMTQY-UHFFFAOYSA-N
XLogP3.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.11
LogP ≤ 53.33
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

(4-chloro-3-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119639188
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
(3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 103805114
(3-chloro-4-iodophenyl)-piperazin-1-ylmethanone
CID 103804969
(3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533788
1-benzothiophen-5-yl(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119636660
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-chloro-4-iodophenyl)methanone;hydrochloride
CID 120656296
(3-chloro-4-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 103209579
(5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638411
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone
CID 99596896
(2-chloro-5-hydroxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 106502690
(3-chloro-4-iodophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103734767

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The IUPAC name of (3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (CID 119638925) is (3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.
What is the SMILES notation for (3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The canonical SMILES for (3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is Cl.O=C(c1ccc(I)c(Cl)c1)N1CCC2CCC(C1)N2.
What is the InChIKey of (3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The InChIKey is MOBLLADLSWMTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClIN2O.ClH/c15-12-7-9(1-4-13(12)16)14(19)18-6-5-10-2-3-11(8-18)17-10;/h1,4,7,10-11,17H,2-3,5-6,8H2;1H.
What are the key properties of (3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
(3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride has a molecular weight of 427.11 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119638925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).