1-amino-4-(2-iodoethenyl)cyclohexane-1-carboxylic acid

C9H14INO2 — CID 173309176

IUPAC1-amino-4-(2-iodoethenyl)cyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCC(C=CI)CC1
InChIInChI=1S/C9H14INO2/c10-6-3-7-1-4-9(11,5-2-7)8(12)13/h3,6-7H,1-2,4-5,11H2,(H,12,13)
InChIKeyXNEMYTSKXZZLQW-UHFFFAOYSA-N
MW295.12 g/mol
LogP1.91
Rot. Bonds2

About 1-amino-4-(2-iodoethenyl)cyclohexane-1-carboxylic acid

1-amino-4-(2-iodoethenyl)cyclohexane-1-carboxylic acid (PubChem CID 173309176) has the molecular formula C9H14INO2 and a molecular weight of 295.12 g/mol. Its IUPAC name is 1-amino-4-(2-iodoethenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-4-(2-iodoethenyl)cyclohexane-1-carboxylic acid
PubChem CID173309176
Molecular FormulaC9H14INO2
Molecular Weight295.12 g/mol
Exact Mass295.01
IUPAC Name1-amino-4-(2-iodoethenyl)cyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCC(C=CI)CC1
InChIInChI=1S/C9H14INO2/c10-6-3-7-1-4-9(11,5-2-7)8(12)13/h3,6-7H,1-2,4-5,11H2,(H,12,13)
InChIKeyXNEMYTSKXZZLQW-UHFFFAOYSA-N
XLogP1.91
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(2-iodoethenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-4-(2-iodoethenyl)cyclohexane-1-carboxylic acid (CID 173309176) is 1-amino-4-(2-iodoethenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-4-(2-iodoethenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-4-(2-iodoethenyl)cyclohexane-1-carboxylic acid is NC1(C(=O)O)CCC(C=CI)CC1.
What is the InChIKey of 1-amino-4-(2-iodoethenyl)cyclohexane-1-carboxylic acid?
The InChIKey is XNEMYTSKXZZLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14INO2/c10-6-3-7-1-4-9(11,5-2-7)8(12)13/h3,6-7H,1-2,4-5,11H2,(H,12,13).
What are the key properties of 1-amino-4-(2-iodoethenyl)cyclohexane-1-carboxylic acid?
1-amino-4-(2-iodoethenyl)cyclohexane-1-carboxylic acid has a molecular weight of 295.12 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(2-iodoethenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 173309176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).