(4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone

C12H14INO2 — CID 155908718

IUPAC(4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCCC2)ccc1I
InChIInChI=1S/C12H14INO2/c1-16-11-8-9(4-5-10(11)13)12(15)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyQQBYBNRQDXFCRH-UHFFFAOYSA-N
MW331.15 g/mol
LogP2.54
Rot. Bonds2

About (4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone

(4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 155908718) has the molecular formula C12H14INO2 and a molecular weight of 331.15 g/mol. Its IUPAC name is (4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone
PubChem CID155908718
Molecular FormulaC12H14INO2
Molecular Weight331.15 g/mol
Exact Mass331.01
IUPAC Name(4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCCC2)ccc1I
InChIInChI=1S/C12H14INO2/c1-16-11-8-9(4-5-10(11)13)12(15)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyQQBYBNRQDXFCRH-UHFFFAOYSA-N
XLogP2.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 52.54
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

azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 13410310
(3-hydroxy-4-iodophenyl)-pyrrolidin-1-ylmethanone
CID 104627285
1-[2-iodo-5-(pyrrolidine-1-carbonyl)phenyl]ethanone
CID 68928057
(3-ethyl-4-methoxyphenyl)-piperidin-1-ylmethanone
CID 110761899
azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
(3,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanone;N-methoxy-N-methylformamide
CID 144580065
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108543772
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]azocane-1-carboxamide
CID 71935966
azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 112793153

Frequently Asked Questions

What is the IUPAC name of (4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone (CID 155908718) is (4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone is COc1cc(C(=O)N2CCCC2)ccc1I.
What is the InChIKey of (4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is QQBYBNRQDXFCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO2/c1-16-11-8-9(4-5-10(11)13)12(15)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of (4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone?
(4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 331.15 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 155908718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).