(1S)-1-(4-iodo-3-nitrophenyl)ethanamine

C8H9IN2O2 — CID 130741027

IUPAC(1S)-1-(4-iodo-3-nitrophenyl)ethanamine
SMILESC[C@H](N)c1ccc(I)c([N+](=O)[O-])c1
InChIInChI=1S/C8H9IN2O2/c1-5(10)6-2-3-7(9)8(4-6)11(12)13/h2-5H,10H2,1H3/t5-/m0/s1
InChIKeyFWGNQGJOIAFXDE-YFKPBYRVSA-N
MW292.08 g/mol
LogP2.22
Rot. Bonds2

About (1S)-1-(4-iodo-3-nitrophenyl)ethanamine

(1S)-1-(4-iodo-3-nitrophenyl)ethanamine (PubChem CID 130741027) has the molecular formula C8H9IN2O2 and a molecular weight of 292.08 g/mol. Its IUPAC name is (1S)-1-(4-iodo-3-nitrophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-iodo-3-nitrophenyl)ethanamine
PubChem CID130741027
Molecular FormulaC8H9IN2O2
Molecular Weight292.08 g/mol
Exact Mass291.97
IUPAC Name(1S)-1-(4-iodo-3-nitrophenyl)ethanamine
SMILESC[C@H](N)c1ccc(I)c([N+](=O)[O-])c1
InChIInChI=1S/C8H9IN2O2/c1-5(10)6-2-3-7(9)8(4-6)11(12)13/h2-5H,10H2,1H3/t5-/m0/s1
InChIKeyFWGNQGJOIAFXDE-YFKPBYRVSA-N
XLogP2.22
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.08
LogP ≤ 52.22
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

1-(4-fluoro-3-nitrophenyl)ethanamine
CID 55283100
(1S)-1-(3-methyl-4-nitrophenyl)ethanamine
CID 96955481
(1R)-1-(3-chloro-4-nitrophenyl)ethanamine
CID 96955788
ethoxy-(4-iodo-3-nitrophenyl)methanol
CID 130418082
1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine
CID 126539505
1-(3-bromo-4-iodophenyl)ethanamine
CID 126971704
4-(difluoromethyl)-2-iodo-1-nitrobenzene
CID 118823927
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
(1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine
CID 63370294
(1S)-1-[3-bromo-4-(2-nitrophenyl)sulfanylphenyl]ethanamine
CID 63370338
1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanamine
CID 62367686
(1R)-1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanamine
CID 63369894

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-iodo-3-nitrophenyl)ethanamine?
The IUPAC name of (1S)-1-(4-iodo-3-nitrophenyl)ethanamine (CID 130741027) is (1S)-1-(4-iodo-3-nitrophenyl)ethanamine.
What is the SMILES notation for (1S)-1-(4-iodo-3-nitrophenyl)ethanamine?
The canonical SMILES for (1S)-1-(4-iodo-3-nitrophenyl)ethanamine is C[C@H](N)c1ccc(I)c([N+](=O)[O-])c1.
What is the InChIKey of (1S)-1-(4-iodo-3-nitrophenyl)ethanamine?
The InChIKey is FWGNQGJOIAFXDE-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9IN2O2/c1-5(10)6-2-3-7(9)8(4-6)11(12)13/h2-5H,10H2,1H3/t5-/m0/s1.
What are the key properties of (1S)-1-(4-iodo-3-nitrophenyl)ethanamine?
(1S)-1-(4-iodo-3-nitrophenyl)ethanamine has a molecular weight of 292.08 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-iodo-3-nitrophenyl)ethanamine is sourced from PubChem (CID 130741027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).