3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol

C12H15IN2O3 — CID 103269757

IUPAC3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccc(NCC2CCC(O)C2)cc1I
InChIInChI=1S/C12H15IN2O3/c13-11-6-9(2-4-12(11)15(17)18)14-7-8-1-3-10(16)5-8/h2,4,6,8,10,14,16H,1,3,5,7H2
InChIKeyLKTXZXSBOKWWML-UHFFFAOYSA-N
MW362.17 g/mol
LogP2.77
Rot. Bonds4

About 3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol

3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol (PubChem CID 103269757) has the molecular formula C12H15IN2O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is 3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol
PubChem CID103269757
Molecular FormulaC12H15IN2O3
Molecular Weight362.17 g/mol
Exact Mass362.01
IUPAC Name3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccc(NCC2CCC(O)C2)cc1I
InChIInChI=1S/C12H15IN2O3/c13-11-6-9(2-4-12(11)15(17)18)14-7-8-1-3-10(16)5-8/h2,4,6,8,10,14,16H,1,3,5,7H2
InChIKeyLKTXZXSBOKWWML-UHFFFAOYSA-N
XLogP2.77
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 52.77
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'}

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Related Compounds

[2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol
CID 106493289
3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 114147125
4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130927
4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol
CID 106130779
3-[[3-(methylamino)-5-nitroanilino]methyl]cyclopentan-1-ol
CID 106138042
N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzenesulfonamide
CID 103270198
N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline
CID 103715303
3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269651
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269730
3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 106138108
3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline
CID 61012733

Frequently Asked Questions

What is the IUPAC name of 3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol?
The IUPAC name of 3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol (CID 103269757) is 3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol.
What is the SMILES notation for 3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol?
The canonical SMILES for 3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol is O=[N+]([O-])c1ccc(NCC2CCC(O)C2)cc1I.
What is the InChIKey of 3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol?
The InChIKey is LKTXZXSBOKWWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O3/c13-11-6-9(2-4-12(11)15(17)18)14-7-8-1-3-10(16)5-8/h2,4,6,8,10,14,16H,1,3,5,7H2.
What are the key properties of 3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol?
3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol has a molecular weight of 362.17 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol is sourced from PubChem (CID 103269757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).