[1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol

C11H13IN2O3 — CID 66094331

IUPAC[1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol
SMILESO=[N+]([O-])c1ccc(N2CCCC2CO)c(I)c1
InChIInChI=1S/C11H13IN2O3/c12-10-6-8(14(16)17)3-4-11(10)13-5-1-2-9(13)7-15/h3-4,6,9,15H,1-2,5,7H2
InChIKeyKFOUBSRNQWHZJW-UHFFFAOYSA-N
MW348.14 g/mol
LogP2.16
Rot. Bonds3

About [1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol

[1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol (PubChem CID 66094331) has the molecular formula C11H13IN2O3 and a molecular weight of 348.14 g/mol. Its IUPAC name is [1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol
PubChem CID66094331
Molecular FormulaC11H13IN2O3
Molecular Weight348.14 g/mol
Exact Mass348.00
IUPAC Name[1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol
SMILESO=[N+]([O-])c1ccc(N2CCCC2CO)c(I)c1
InChIInChI=1S/C11H13IN2O3/c12-10-6-8(14(16)17)3-4-11(10)13-5-1-2-9(13)7-15/h3-4,6,9,15H,1-2,5,7H2
InChIKeyKFOUBSRNQWHZJW-UHFFFAOYSA-N
XLogP2.16
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-iodo-4-nitrophenyl)piperidin-2-yl]methanol
CID 66093918
1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873749
[1-(4-amino-2-iodophenyl)pyrrolidin-2-yl]methanol
CID 66093339
3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 62468134
[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol
CID 61411135
2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol
CID 66095148
[1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
CID 80506352
N-methyl-1-[1-(2-methyl-4-nitrophenyl)piperidin-2-yl]methanamine
CID 63254111
methyl 2-[1-(2-methyl-4-nitrophenyl)piperidin-2-yl]acetate
CID 62006652
[1-(3-hydrazinyl-5-nitrophenyl)pyrrolidin-2-yl]methanol
CID 80898618
4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60631710
2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile
CID 171095693

Frequently Asked Questions

What is the IUPAC name of [1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol (CID 66094331) is [1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol is O=[N+]([O-])c1ccc(N2CCCC2CO)c(I)c1.
What is the InChIKey of [1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol?
The InChIKey is KFOUBSRNQWHZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O3/c12-10-6-8(14(16)17)3-4-11(10)13-5-1-2-9(13)7-15/h3-4,6,9,15H,1-2,5,7H2.
What are the key properties of [1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol?
[1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol has a molecular weight of 348.14 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 66094331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).