(methylideneamino) 3-formamidopropanoate

C5H8N2O3 — CID 143970323

IUPAC(methylideneamino) 3-formamidopropanoate
SMILESC=NOC(=O)CCNC=O
InChIInChI=1S/C5H8N2O3/c1-6-10-5(9)2-3-7-4-8/h4H,1-3H2,(H,7,8)
InChIKeyYPLKYTLQTSWVSP-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.72
Rot. Bonds5

About (methylideneamino) 3-formamidopropanoate

(methylideneamino) 3-formamidopropanoate (PubChem CID 143970323) has the molecular formula C5H8N2O3 and a molecular weight of 144.13 g/mol. Its IUPAC name is (methylideneamino) 3-formamidopropanoate.

Molecular Properties

Compound Name(methylideneamino) 3-formamidopropanoate
PubChem CID143970323
Molecular FormulaC5H8N2O3
Molecular Weight144.13 g/mol
Exact Mass144.05
IUPAC Name(methylideneamino) 3-formamidopropanoate
SMILESC=NOC(=O)CCNC=O
InChIInChI=1S/C5H8N2O3/c1-6-10-5(9)2-3-7-4-8/h4H,1-3H2,(H,7,8)
InChIKeyYPLKYTLQTSWVSP-UHFFFAOYSA-N
XLogP-0.72
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

Formamido 3-formamidopropanoate
CID 174451068
(Methylideneamino) 3-(methylamino)propanoate
CID 175208622

Frequently Asked Questions

What is the IUPAC name of (methylideneamino) 3-formamidopropanoate?
The IUPAC name of (methylideneamino) 3-formamidopropanoate (CID 143970323) is (methylideneamino) 3-formamidopropanoate.
What is the SMILES notation for (methylideneamino) 3-formamidopropanoate?
The canonical SMILES for (methylideneamino) 3-formamidopropanoate is C=NOC(=O)CCNC=O.
What is the InChIKey of (methylideneamino) 3-formamidopropanoate?
The InChIKey is YPLKYTLQTSWVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O3/c1-6-10-5(9)2-3-7-4-8/h4H,1-3H2,(H,7,8).
What are the key properties of (methylideneamino) 3-formamidopropanoate?
(methylideneamino) 3-formamidopropanoate has a molecular weight of 144.13 g/mol, XLogP of -0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (methylideneamino) 3-formamidopropanoate is sourced from PubChem (CID 143970323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).