(3-cyanopentylideneamino) acetate

C8H12N2O2 — CID 118511322

IUPAC(3-cyanopentylideneamino) acetate
SMILESCCC(C#N)CC=NOC(C)=O
InChIInChI=1S/C8H12N2O2/c1-3-8(6-9)4-5-10-12-7(2)11/h5,8H,3-4H2,1-2H3
InChIKeyAWKCBPGXWPTRCM-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.48
Rot. Bonds4

About (3-cyanopentylideneamino) acetate

(3-cyanopentylideneamino) acetate (PubChem CID 118511322) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (3-cyanopentylideneamino) acetate.

Molecular Properties

Compound Name(3-cyanopentylideneamino) acetate
PubChem CID118511322
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(3-cyanopentylideneamino) acetate
SMILESCCC(C#N)CC=NOC(C)=O
InChIInChI=1S/C8H12N2O2/c1-3-8(6-9)4-5-10-12-7(2)11/h5,8H,3-4H2,1-2H3
InChIKeyAWKCBPGXWPTRCM-UHFFFAOYSA-N
XLogP1.48
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.48
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 (3-cyanopentylideneamino) acetate?
The IUPAC name of (3-cyanopentylideneamino) acetate (CID 118511322) is (3-cyanopentylideneamino) acetate.
What is the SMILES notation for (3-cyanopentylideneamino) acetate?
The canonical SMILES for (3-cyanopentylideneamino) acetate is CCC(C#N)CC=NOC(C)=O.
What is the InChIKey of (3-cyanopentylideneamino) acetate?
The InChIKey is AWKCBPGXWPTRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-8(6-9)4-5-10-12-7(2)11/h5,8H,3-4H2,1-2H3.
What are the key properties of (3-cyanopentylideneamino) acetate?
(3-cyanopentylideneamino) acetate has a molecular weight of 168.20 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanopentylideneamino) acetate is sourced from PubChem (CID 118511322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).