2-(2-iminoethyl)-1-(6-iminohexyl)cyclopropane-1-carboxylic acid

C12H20N2O2 — CID 157439689

IUPAC2-(2-iminoethyl)-1-(6-iminohexyl)cyclopropane-1-carboxylic acid
SMILES[H]/N=C/CCCCCC1(C(=O)O)CC1C/C=N/[H]
InChIInChI=1S/C12H20N2O2/c13-7-4-2-1-3-6-12(11(15)16)9-10(12)5-8-14/h7-8,10,13-14H,1-6,9H2,(H,15,16)/b13-7+,14-8+
InChIKeyBRNCMWKOFKYCMV-FNCQTZNRSA-N
MW224.30 g/mol
LogP2.72
Rot. Bonds9

About 2-(2-iminoethyl)-1-(6-iminohexyl)cyclopropane-1-carboxylic acid

2-(2-iminoethyl)-1-(6-iminohexyl)cyclopropane-1-carboxylic acid (PubChem CID 157439689) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(2-iminoethyl)-1-(6-iminohexyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-iminoethyl)-1-(6-iminohexyl)cyclopropane-1-carboxylic acid
PubChem CID157439689
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-(2-iminoethyl)-1-(6-iminohexyl)cyclopropane-1-carboxylic acid
SMILES[H]/N=C/CCCCCC1(C(=O)O)CC1C/C=N/[H]
InChIInChI=1S/C12H20N2O2/c13-7-4-2-1-3-6-12(11(15)16)9-10(12)5-8-14/h7-8,10,13-14H,1-6,9H2,(H,15,16)/b13-7+,14-8+
InChIKeyBRNCMWKOFKYCMV-FNCQTZNRSA-N
XLogP2.72
TPSA85.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iminoethyl)-1-(6-iminohexyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(2-iminoethyl)-1-(6-iminohexyl)cyclopropane-1-carboxylic acid (CID 157439689) is 2-(2-iminoethyl)-1-(6-iminohexyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(2-iminoethyl)-1-(6-iminohexyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(2-iminoethyl)-1-(6-iminohexyl)cyclopropane-1-carboxylic acid is [H]/N=C/CCCCCC1(C(=O)O)CC1C/C=N/[H].
What is the InChIKey of 2-(2-iminoethyl)-1-(6-iminohexyl)cyclopropane-1-carboxylic acid?
The InChIKey is BRNCMWKOFKYCMV-FNCQTZNRSA-N. The full InChI is InChI=1S/C12H20N2O2/c13-7-4-2-1-3-6-12(11(15)16)9-10(12)5-8-14/h7-8,10,13-14H,1-6,9H2,(H,15,16)/b13-7+,14-8+.
What are the key properties of 2-(2-iminoethyl)-1-(6-iminohexyl)cyclopropane-1-carboxylic acid?
2-(2-iminoethyl)-1-(6-iminohexyl)cyclopropane-1-carboxylic acid has a molecular weight of 224.30 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iminoethyl)-1-(6-iminohexyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 157439689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).