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

C14H16ClIN2O — CID 119639188

IUPAC(4-chloro-3-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESO=C(c1ccc(Cl)c(I)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16ClIN2O/c15-12-4-1-9(7-13(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
InChIKeyMTUMLDVAVWKEHS-UHFFFAOYSA-N
MW390.65 g/mol
LogP2.91
Rot. Bonds1

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

(4-chloro-3-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 119639188) has the molecular formula C14H16ClIN2O and a molecular weight of 390.65 g/mol. Its IUPAC name is (4-chloro-3-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID119639188
Molecular FormulaC14H16ClIN2O
Molecular Weight390.65 g/mol
Exact Mass390.00
IUPAC Name(4-chloro-3-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESO=C(c1ccc(Cl)c(I)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16ClIN2O/c15-12-4-1-9(7-13(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
InChIKeyMTUMLDVAVWKEHS-UHFFFAOYSA-N
XLogP2.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.65
LogP ≤ 52.91
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-chloro-4-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638925
(4-chloro-3-iodophenyl)-piperazin-1-ylmethanone
CID 119403690
(2-chloro-5-hydroxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 106502690
(4-aminopiperidin-1-yl)-(4-chloro-3-iodophenyl)methanone;hydrochloride
CID 119376696
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
1-benzothiophen-5-yl(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119636660
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone
CID 99596896
(5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638411
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
CID 81482499
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone
CID 107973543
N-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]acetamide
CID 119634838
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone
CID 81485611

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of (4-chloro-3-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 119639188) is (4-chloro-3-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for (4-chloro-3-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for (4-chloro-3-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is O=C(c1ccc(Cl)c(I)c1)N1CCC2CCC(C1)N2.
What is the InChIKey of (4-chloro-3-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is MTUMLDVAVWKEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClIN2O/c15-12-4-1-9(7-13(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.
What are the key properties of (4-chloro-3-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
(4-chloro-3-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 390.65 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 119639188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).