(methylideneamino) propanoate

C4H7NO2 — CID 54043734

IUPAC(methylideneamino) propanoate
SMILESC=NOC(=O)CC
InChIInChI=1S/C4H7NO2/c1-3-4(6)7-5-2/h2-3H2,1H3
InChIKeyHMWOVUMDSDYRIY-UHFFFAOYSA-N
MW101.11 g/mol
LogP0.56
Rot. Bonds2

About (methylideneamino) propanoate

(methylideneamino) propanoate (PubChem CID 54043734) has the molecular formula C4H7NO2 and a molecular weight of 101.11 g/mol. Its IUPAC name is (methylideneamino) propanoate.

Molecular Properties

Compound Name(methylideneamino) propanoate
PubChem CID54043734
Molecular FormulaC4H7NO2
Molecular Weight101.11 g/mol
Exact Mass101.05
IUPAC Name(methylideneamino) propanoate
SMILESC=NOC(=O)CC
InChIInChI=1S/C4H7NO2/c1-3-4(6)7-5-2/h2-3H2,1H3
InChIKeyHMWOVUMDSDYRIY-UHFFFAOYSA-N
XLogP0.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.11
LogP ≤ 50.56
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

propanoyl (113C)propanoate
CID 91179573
(methylideneamino) (2R)-2-aminobutanoate
CID 163751813
(2-fluoro-2-oxoethyl) propanoate
CID 172682810
hydroxy propaneperoxoate
CID 19088296
(methylideneamino) 3-formamidopropanoate
CID 143970323
3-(methylideneamino)oxybut-3-en-2-one
CID 144823891
CID 87773794
CID 87773794
methyl propanoate;dihydrochloride
CID 140968159
propanoyloxy-λ2-stannane
CID 173456890
CID 59894625
CID 59894625
dipropanoyl butanedioate
CID 146216618
2-hydrazinylideneethyl propanoate
CID 174347476

Frequently Asked Questions

What is the IUPAC name of (methylideneamino) propanoate?
The IUPAC name of (methylideneamino) propanoate (CID 54043734) is (methylideneamino) propanoate.
What is the SMILES notation for (methylideneamino) propanoate?
The canonical SMILES for (methylideneamino) propanoate is C=NOC(=O)CC.
What is the InChIKey of (methylideneamino) propanoate?
The InChIKey is HMWOVUMDSDYRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2/c1-3-4(6)7-5-2/h2-3H2,1H3.
What are the key properties of (methylideneamino) propanoate?
(methylideneamino) propanoate has a molecular weight of 101.11 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (methylideneamino) propanoate is sourced from PubChem (CID 54043734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).