(4-cyanobutan-2-ylideneamino) acetate

C7H10N2O2 — CID 140887537

IUPAC(4-cyanobutan-2-ylideneamino) acetate
SMILESCC(=O)ON=C(C)CCC#N
InChIInChI=1S/C7H10N2O2/c1-6(4-3-5-8)9-11-7(2)10/h3-4H2,1-2H3
InChIKeyPRABLSKUVVDPTJ-UHFFFAOYSA-N
MW154.17 g/mol
LogP1.23
Rot. Bonds3

About (4-cyanobutan-2-ylideneamino) acetate

(4-cyanobutan-2-ylideneamino) acetate (PubChem CID 140887537) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is (4-cyanobutan-2-ylideneamino) acetate.

Molecular Properties

Compound Name(4-cyanobutan-2-ylideneamino) acetate
PubChem CID140887537
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name(4-cyanobutan-2-ylideneamino) acetate
SMILESCC(=O)ON=C(C)CCC#N
InChIInChI=1S/C7H10N2O2/c1-6(4-3-5-8)9-11-7(2)10/h3-4H2,1-2H3
InChIKeyPRABLSKUVVDPTJ-UHFFFAOYSA-N
XLogP1.23
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 51.23
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-cyanobutan-2-ylideneamino) acetate?
The IUPAC name of (4-cyanobutan-2-ylideneamino) acetate (CID 140887537) is (4-cyanobutan-2-ylideneamino) acetate.
What is the SMILES notation for (4-cyanobutan-2-ylideneamino) acetate?
The canonical SMILES for (4-cyanobutan-2-ylideneamino) acetate is CC(=O)ON=C(C)CCC#N.
What is the InChIKey of (4-cyanobutan-2-ylideneamino) acetate?
The InChIKey is PRABLSKUVVDPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-6(4-3-5-8)9-11-7(2)10/h3-4H2,1-2H3.
What are the key properties of (4-cyanobutan-2-ylideneamino) acetate?
(4-cyanobutan-2-ylideneamino) acetate has a molecular weight of 154.17 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanobutan-2-ylideneamino) acetate is sourced from PubChem (CID 140887537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).