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

C14H17ClINO — CID 103221109

IUPACazocan-1-yl-(3-chloro-4-iodophenyl)methanone
SMILESO=C(c1ccc(I)c(Cl)c1)N1CCCCCCC1
InChIInChI=1S/C14H17ClINO/c15-12-10-11(6-7-13(12)16)14(18)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2
InChIKeyNSSBDDWJEBFPDI-UHFFFAOYSA-N
MW377.65 g/mol
LogP4.35
Rot. Bonds1

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

azocan-1-yl-(3-chloro-4-iodophenyl)methanone (PubChem CID 103221109) has the molecular formula C14H17ClINO and a molecular weight of 377.65 g/mol. Its IUPAC name is azocan-1-yl-(3-chloro-4-iodophenyl)methanone.

Molecular Properties

Compound Nameazocan-1-yl-(3-chloro-4-iodophenyl)methanone
PubChem CID103221109
Molecular FormulaC14H17ClINO
Molecular Weight377.65 g/mol
Exact Mass377.00
IUPAC Nameazocan-1-yl-(3-chloro-4-iodophenyl)methanone
SMILESO=C(c1ccc(I)c(Cl)c1)N1CCCCCCC1
InChIInChI=1S/C14H17ClINO/c15-12-10-11(6-7-13(12)16)14(18)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2
InChIKeyNSSBDDWJEBFPDI-UHFFFAOYSA-N
XLogP4.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.65
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-iodophenyl)-piperazin-1-ylmethanone
CID 103804969
(3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 103736208
(3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 103222128
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
(3-hydroxy-4-iodophenyl)-pyrrolidin-1-ylmethanone
CID 104627285
1-(3-chloro-4-iodobenzoyl)-N-methylpiperidine-4-carboxamide
CID 103734766
(3-chloro-4-iodophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103734767
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-chloro-4-iodophenyl)methanone
CID 103736039
(3-aminoazetidin-1-yl)-(3-chloro-4-iodophenyl)methanone
CID 103209522
4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide
CID 103734756
[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
CID 106838833

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-(3-chloro-4-iodophenyl)methanone?
The IUPAC name of azocan-1-yl-(3-chloro-4-iodophenyl)methanone (CID 103221109) is azocan-1-yl-(3-chloro-4-iodophenyl)methanone.
What is the SMILES notation for azocan-1-yl-(3-chloro-4-iodophenyl)methanone?
The canonical SMILES for azocan-1-yl-(3-chloro-4-iodophenyl)methanone is O=C(c1ccc(I)c(Cl)c1)N1CCCCCCC1.
What is the InChIKey of azocan-1-yl-(3-chloro-4-iodophenyl)methanone?
The InChIKey is NSSBDDWJEBFPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClINO/c15-12-10-11(6-7-13(12)16)14(18)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2.
What are the key properties of azocan-1-yl-(3-chloro-4-iodophenyl)methanone?
azocan-1-yl-(3-chloro-4-iodophenyl)methanone has a molecular weight of 377.65 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-(3-chloro-4-iodophenyl)methanone is sourced from PubChem (CID 103221109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).