1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol

C11H13IN2O3 — CID 58720907

IUPAC1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol
SMILESCc1cc(N2CCC(O)C2)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13IN2O3/c1-7-4-11(13-3-2-8(15)6-13)9(12)5-10(7)14(16)17/h4-5,8,15H,2-3,6H2,1H3
InChIKeyQECLLPHCWZMZHA-UHFFFAOYSA-N
MW348.14 g/mol
LogP2.08
Rot. Bonds2

About 1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol

1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol (PubChem CID 58720907) has the molecular formula C11H13IN2O3 and a molecular weight of 348.14 g/mol. Its IUPAC name is 1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol
PubChem CID58720907
Molecular FormulaC11H13IN2O3
Molecular Weight348.14 g/mol
Exact Mass348.00
IUPAC Name1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol
SMILESCc1cc(N2CCC(O)C2)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13IN2O3/c1-7-4-11(13-3-2-8(15)6-13)9(12)5-10(7)14(16)17/h4-5,8,15H,2-3,6H2,1H3
InChIKeyQECLLPHCWZMZHA-UHFFFAOYSA-N
XLogP2.08
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(5-fluoro-4-iodo-2-nitrophenyl)pyrrolidin-3-ol
CID 66101666
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
(3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 104892860
(3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol
CID 103748333
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
1-(5-fluoro-4-iodo-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 102959237
1-(5-methyl-2-nitrophenyl)piperidin-3-ol
CID 79020369
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
1-(3,5-difluoro-2-nitrophenyl)pyrrolidin-3-ol
CID 113325746
2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]guanidine
CID 178090277
(3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol
CID 75397596
1-(5-nitroisoquinolin-8-yl)pyrrolidin-3-ol
CID 103142543

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol?
The IUPAC name of 1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol (CID 58720907) is 1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol?
The canonical SMILES for 1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol is Cc1cc(N2CCC(O)C2)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol?
The InChIKey is QECLLPHCWZMZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O3/c1-7-4-11(13-3-2-8(15)6-13)9(12)5-10(7)14(16)17/h4-5,8,15H,2-3,6H2,1H3.
What are the key properties of 1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol?
1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol has a molecular weight of 348.14 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 58720907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).