(4-cyanohexan-2-ylideneamino) acetate

C9H14N2O2 — CID 140887425

IUPAC(4-cyanohexan-2-ylideneamino) acetate
SMILESCCC(C#N)CC(C)=NOC(C)=O
InChIInChI=1S/C9H14N2O2/c1-4-9(6-10)5-7(2)11-13-8(3)12/h9H,4-5H2,1-3H3
InChIKeyZRTXNPDCQJDQQR-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.87
Rot. Bonds4

About (4-cyanohexan-2-ylideneamino) acetate

(4-cyanohexan-2-ylideneamino) acetate (PubChem CID 140887425) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (4-cyanohexan-2-ylideneamino) acetate.

Molecular Properties

Compound Name(4-cyanohexan-2-ylideneamino) acetate
PubChem CID140887425
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(4-cyanohexan-2-ylideneamino) acetate
SMILESCCC(C#N)CC(C)=NOC(C)=O
InChIInChI=1S/C9H14N2O2/c1-4-9(6-10)5-7(2)11-13-8(3)12/h9H,4-5H2,1-3H3
InChIKeyZRTXNPDCQJDQQR-UHFFFAOYSA-N
XLogP1.87
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyanohexan-2-ylideneamino) acetate?
The IUPAC name of (4-cyanohexan-2-ylideneamino) acetate (CID 140887425) is (4-cyanohexan-2-ylideneamino) acetate.
What is the SMILES notation for (4-cyanohexan-2-ylideneamino) acetate?
The canonical SMILES for (4-cyanohexan-2-ylideneamino) acetate is CCC(C#N)CC(C)=NOC(C)=O.
What is the InChIKey of (4-cyanohexan-2-ylideneamino) acetate?
The InChIKey is ZRTXNPDCQJDQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-4-9(6-10)5-7(2)11-13-8(3)12/h9H,4-5H2,1-3H3.
What are the key properties of (4-cyanohexan-2-ylideneamino) acetate?
(4-cyanohexan-2-ylideneamino) acetate has a molecular weight of 182.22 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanohexan-2-ylideneamino) acetate is sourced from PubChem (CID 140887425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).