[(E)-propylideneamino] acetate

C5H9NO2 — CID 87078732

IUPAC[(E)-propylideneamino] acetate
SMILESCC/C=N/OC(C)=O
InChIInChI=1S/C5H9NO2/c1-3-4-6-8-5(2)7/h4H,3H2,1-2H3/b6-4+
InChIKeyNRRLXRUGCATKBL-GQCTYLIASA-N
MW115.13 g/mol
LogP0.95
Rot. Bonds2

About [(E)-propylideneamino] acetate

[(E)-propylideneamino] acetate (PubChem CID 87078732) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is [(E)-propylideneamino] acetate.

Molecular Properties

Compound Name[(E)-propylideneamino] acetate
PubChem CID87078732
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name[(E)-propylideneamino] acetate
SMILESCC/C=N/OC(C)=O
InChIInChI=1S/C5H9NO2/c1-3-4-6-8-5(2)7/h4H,3H2,1-2H3/b6-4+
InChIKeyNRRLXRUGCATKBL-GQCTYLIASA-N
XLogP0.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(3-acetyloxyiminopropylideneamino) acetate
CID 123232154
(nonylideneamino) acetate
CID 90921224
[(E)-2-oxopropylideneamino] acetate
CID 88532045
(E)-2-methyl-4-[[(E)-propylideneamino]oxycarbonylamino]but-2-enoic acid
CID 139922514
[2-(2,6-dihydroxy-4-methylphenyl)ethylideneamino] acetate
CID 88532282
[(Z)-naphthalen-1-ylmethylideneamino] acetate
CID 100995870
[(E)-[4-(diethylamino)phenyl]methylideneamino] acetate
CID 87078724
(hexylideneamino) carbamate
CID 175176534
1-acetyloxybut-1-enyl acetate
CID 18688720
[(E)-pent-2-en-2-yl] acetate
CID 12958660
(Z)-1-(propylideneamino)prop-1-en-2-amine
CID 144543609
(2-ethyl-1-bicyclo[2.2.1]heptanyl) acetate
CID 68741110

Frequently Asked Questions

What is the IUPAC name of [(E)-propylideneamino] acetate?
The IUPAC name of [(E)-propylideneamino] acetate (CID 87078732) is [(E)-propylideneamino] acetate.
What is the SMILES notation for [(E)-propylideneamino] acetate?
The canonical SMILES for [(E)-propylideneamino] acetate is CC/C=N/OC(C)=O.
What is the InChIKey of [(E)-propylideneamino] acetate?
The InChIKey is NRRLXRUGCATKBL-GQCTYLIASA-N. The full InChI is InChI=1S/C5H9NO2/c1-3-4-6-8-5(2)7/h4H,3H2,1-2H3/b6-4+.
What are the key properties of [(E)-propylideneamino] acetate?
[(E)-propylideneamino] acetate has a molecular weight of 115.13 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-propylideneamino] acetate is sourced from PubChem (CID 87078732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).