4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol

C13H17IN2O3 — CID 106130004

IUPAC4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(NCC2CCC(O)CC2)c(I)c1
InChIInChI=1S/C13H17IN2O3/c14-12-7-10(16(18)19)3-6-13(12)15-8-9-1-4-11(17)5-2-9/h3,6-7,9,11,15,17H,1-2,4-5,8H2
InChIKeyGQYHDYCWPVRFQA-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.16
Rot. Bonds4

About 4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol

4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol (PubChem CID 106130004) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is 4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
PubChem CID106130004
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(NCC2CCC(O)CC2)c(I)c1
InChIInChI=1S/C13H17IN2O3/c14-12-7-10(16(18)19)3-6-13(12)15-8-9-1-4-11(17)5-2-9/h3,6-7,9,11,15,17H,1-2,4-5,8H2
InChIKeyGQYHDYCWPVRFQA-UHFFFAOYSA-N
XLogP3.16
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.16
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

N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline
CID 66095324
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130136
2-methyl-N-[(4-methylcyclohexyl)methyl]-4-nitroaniline
CID 55224775
2-iodo-N-[(1-methylpiperidin-2-yl)methyl]-4-nitroaniline
CID 66095129
1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine
CID 62507452
4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130583
2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile
CID 66006135
4-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130359
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline
CID 66095323
2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 66095966
1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol
CID 66095958
3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103703444

Frequently Asked Questions

What is the IUPAC name of 4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol?
The IUPAC name of 4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol (CID 106130004) is 4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol is O=[N+]([O-])c1ccc(NCC2CCC(O)CC2)c(I)c1.
What is the InChIKey of 4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol?
The InChIKey is GQYHDYCWPVRFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c14-12-7-10(16(18)19)3-6-13(12)15-8-9-1-4-11(17)5-2-9/h3,6-7,9,11,15,17H,1-2,4-5,8H2.
What are the key properties of 4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol?
4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol has a molecular weight of 376.19 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 106130004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).