[2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol

C13H17IN2O3 — CID 106493289

IUPAC[2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol
SMILESO=[N+]([O-])c1ccc(NCC2CCCC2CO)cc1I
InChIInChI=1S/C13H17IN2O3/c14-12-6-11(4-5-13(12)16(18)19)15-7-9-2-1-3-10(9)8-17/h4-6,9-10,15,17H,1-3,7-8H2
InChIKeyJPDRWSBICIHRIJ-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.02
Rot. Bonds5

About [2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol

[2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol (PubChem CID 106493289) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is [2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol.

Molecular Properties

Compound Name[2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol
PubChem CID106493289
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name[2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol
SMILESO=[N+]([O-])c1ccc(NCC2CCCC2CO)cc1I
InChIInChI=1S/C13H17IN2O3/c14-12-6-11(4-5-13(12)16(18)19)15-7-9-2-1-3-10(9)8-17/h4-6,9-10,15,17H,1-3,7-8H2
InChIKeyJPDRWSBICIHRIJ-UHFFFAOYSA-N
XLogP3.02
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.02
H-Bond Donors ≤ 52
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'}

Analyze [2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103269757
[2-[(5-chloro-2-nitroanilino)methyl]cyclopentyl]methanol
CID 115469733
2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol
CID 133324092
[2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol
CID 116737220
5-[(2-methylcyclopentyl)methylamino]-2-nitrobenzonitrile
CID 107418668
[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol
CID 106891612
6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-5-nitropyridine-3-carboxylic acid
CID 81446810
N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline
CID 103715303
[2-[(3,4-dimethylanilino)methyl]cyclohexyl]methanol
CID 83961364
3-bromo-N-(cyclobutylmethyl)-4-nitroaniline
CID 82862044
3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid
CID 102823120
1-(3-iodo-4-nitroanilino)pentan-3-ol
CID 113259160

Frequently Asked Questions

What is the IUPAC name of [2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol?
The IUPAC name of [2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol (CID 106493289) is [2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol.
What is the SMILES notation for [2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol?
The canonical SMILES for [2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol is O=[N+]([O-])c1ccc(NCC2CCCC2CO)cc1I.
What is the InChIKey of [2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol?
The InChIKey is JPDRWSBICIHRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c14-12-6-11(4-5-13(12)16(18)19)15-7-9-2-1-3-10(9)8-17/h4-6,9-10,15,17H,1-3,7-8H2.
What are the key properties of [2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol?
[2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol has a molecular weight of 376.19 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol is sourced from PubChem (CID 106493289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).