2-cyanoethyl 3-iminohexanoate

C9H14N2O2 — CID 54276943

IUPAC2-cyanoethyl 3-iminohexanoate
SMILES[H]/N=C(\CCC)CC(=O)OCCC#N
InChIInChI=1S/C9H14N2O2/c1-2-4-8(11)7-9(12)13-6-3-5-10/h11H,2-4,6-7H2,1H3/b11-8+
InChIKeyROBGDTWQDYUYPD-DHZHZOJOSA-N
MW182.22 g/mol
LogP1.65
Rot. Bonds6

About 2-cyanoethyl 3-iminohexanoate

2-cyanoethyl 3-iminohexanoate (PubChem CID 54276943) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-cyanoethyl 3-iminohexanoate.

Molecular Properties

Compound Name2-cyanoethyl 3-iminohexanoate
PubChem CID54276943
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-cyanoethyl 3-iminohexanoate
SMILES[H]/N=C(\CCC)CC(=O)OCCC#N
InChIInChI=1S/C9H14N2O2/c1-2-4-8(11)7-9(12)13-6-3-5-10/h11H,2-4,6-7H2,1H3/b11-8+
InChIKeyROBGDTWQDYUYPD-DHZHZOJOSA-N
XLogP1.65
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyanoethyl 3-iminohexanoate?
The IUPAC name of 2-cyanoethyl 3-iminohexanoate (CID 54276943) is 2-cyanoethyl 3-iminohexanoate.
What is the SMILES notation for 2-cyanoethyl 3-iminohexanoate?
The canonical SMILES for 2-cyanoethyl 3-iminohexanoate is [H]/N=C(\CCC)CC(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl 3-iminohexanoate?
The InChIKey is ROBGDTWQDYUYPD-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-4-8(11)7-9(12)13-6-3-5-10/h11H,2-4,6-7H2,1H3/b11-8+.
What are the key properties of 2-cyanoethyl 3-iminohexanoate?
2-cyanoethyl 3-iminohexanoate has a molecular weight of 182.22 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 3-iminohexanoate is sourced from PubChem (CID 54276943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).