(methylideneamino) prop-2-enoate

C4H5NO2 — CID 141313735

IUPAC(methylideneamino) prop-2-enoate
SMILESC=CC(=O)ON=C
InChIInChI=1S/C4H5NO2/c1-3-4(6)7-5-2/h3H,1-2H2
InChIKeyATBWCMQSWILTDT-UHFFFAOYSA-N
MW99.09 g/mol
LogP0.33
Rot. Bonds2

About (methylideneamino) prop-2-enoate

(methylideneamino) prop-2-enoate (PubChem CID 141313735) has the molecular formula C4H5NO2 and a molecular weight of 99.09 g/mol. Its IUPAC name is (methylideneamino) prop-2-enoate.

Molecular Properties

Compound Name(methylideneamino) prop-2-enoate
PubChem CID141313735
Molecular FormulaC4H5NO2
Molecular Weight99.09 g/mol
Exact Mass99.03
IUPAC Name(methylideneamino) prop-2-enoate
SMILESC=CC(=O)ON=C
InChIInChI=1S/C4H5NO2/c1-3-4(6)7-5-2/h3H,1-2H2
InChIKeyATBWCMQSWILTDT-UHFFFAOYSA-N
XLogP0.33
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.09
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

prop-2-enamide;ruthenium
CID 90254548
ethenyl prop-2-enoate;urea
CID 146453811
lithium;potassium;hydride;prop-2-enoyl prop-2-enoate
CID 173405151
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
amino prop-2-enoate;hydrofluoride
CID 174948745
sodium;fluoro prop-2-enoate;hydride
CID 174639418
methylsiloxane acrylate
CID 54121741
amino prop-2-eneperoxoate
CID 54317531
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
methyl prop-2-enoate;zinc;hydroiodide
CID 174920800
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
N-methylmethanamine;methyl prop-2-enoate
CID 160519545

Frequently Asked Questions

What is the IUPAC name of (methylideneamino) prop-2-enoate?
The IUPAC name of (methylideneamino) prop-2-enoate (CID 141313735) is (methylideneamino) prop-2-enoate.
What is the SMILES notation for (methylideneamino) prop-2-enoate?
The canonical SMILES for (methylideneamino) prop-2-enoate is C=CC(=O)ON=C.
What is the InChIKey of (methylideneamino) prop-2-enoate?
The InChIKey is ATBWCMQSWILTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2/c1-3-4(6)7-5-2/h3H,1-2H2.
What are the key properties of (methylideneamino) prop-2-enoate?
(methylideneamino) prop-2-enoate has a molecular weight of 99.09 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (methylideneamino) prop-2-enoate is sourced from PubChem (CID 141313735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).