N-(3-iodo-4-nitrophenyl)bicyclo[2.2.1]heptan-2-amine

C13H15IN2O2 — CID 106493267

IUPACN-(3-iodo-4-nitrophenyl)bicyclo[2.2.1]heptan-2-amine
SMILESO=[N+]([O-])c1ccc(NC2CC3CCC2C3)cc1I
InChIInChI=1S/C13H15IN2O2/c14-11-7-10(3-4-13(11)16(17)18)15-12-6-8-1-2-9(12)5-8/h3-4,7-9,12,15H,1-2,5-6H2
InChIKeyXOKCOUHMNMKZLA-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.80
Rot. Bonds3

About N-(3-iodo-4-nitrophenyl)bicyclo[2.2.1]heptan-2-amine

N-(3-iodo-4-nitrophenyl)bicyclo[2.2.1]heptan-2-amine (PubChem CID 106493267) has the molecular formula C13H15IN2O2 and a molecular weight of 358.18 g/mol. Its IUPAC name is N-(3-iodo-4-nitrophenyl)bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(3-iodo-4-nitrophenyl)bicyclo[2.2.1]heptan-2-amine
PubChem CID106493267
Molecular FormulaC13H15IN2O2
Molecular Weight358.18 g/mol
Exact Mass358.02
IUPAC NameN-(3-iodo-4-nitrophenyl)bicyclo[2.2.1]heptan-2-amine
SMILESO=[N+]([O-])c1ccc(NC2CC3CCC2C3)cc1I
InChIInChI=1S/C13H15IN2O2/c14-11-7-10(3-4-13(11)16(17)18)15-12-6-8-1-2-9(12)5-8/h3-4,7-9,12,15H,1-2,5-6H2
InChIKeyXOKCOUHMNMKZLA-UHFFFAOYSA-N
XLogP3.80
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-iodo-4-nitrophenyl)-2-methyloxolan-3-amine
CID 103873043
3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile
CID 104713705
3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine
CID 80837421
N-(4-fluoro-5-methyl-2-nitrophenyl)bicyclo[2.2.1]heptan-2-amine
CID 103591737
N-(3,4-dimethylphenyl)bicyclo[2.2.1]heptan-2-amine
CID 61309908
(1S,2R,4S)-N-(4-fluorophenyl)bicyclo[2.2.1]heptan-2-amine
CID 124526652
(1S,2R,4S)-N-(4-methylphenyl)bicyclo[2.2.1]heptan-2-amine
CID 124526666
N-(4-fluorophenyl)bicyclo[2.2.1]heptan-2-amine
CID 61310114
3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103269757
1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine
CID 114245694
N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methyl-4-nitroaniline
CID 63682342
N-(4-fluoro-3-methylphenyl)bicyclo[2.2.1]heptan-2-amine
CID 62810365

Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-nitrophenyl)bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(3-iodo-4-nitrophenyl)bicyclo[2.2.1]heptan-2-amine (CID 106493267) is N-(3-iodo-4-nitrophenyl)bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(3-iodo-4-nitrophenyl)bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(3-iodo-4-nitrophenyl)bicyclo[2.2.1]heptan-2-amine is O=[N+]([O-])c1ccc(NC2CC3CCC2C3)cc1I.
What is the InChIKey of N-(3-iodo-4-nitrophenyl)bicyclo[2.2.1]heptan-2-amine?
The InChIKey is XOKCOUHMNMKZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O2/c14-11-7-10(3-4-13(11)16(17)18)15-12-6-8-1-2-9(12)5-8/h3-4,7-9,12,15H,1-2,5-6H2.
What are the key properties of N-(3-iodo-4-nitrophenyl)bicyclo[2.2.1]heptan-2-amine?
N-(3-iodo-4-nitrophenyl)bicyclo[2.2.1]heptan-2-amine has a molecular weight of 358.18 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodo-4-nitrophenyl)bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 106493267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).