acetyl 2-[(ethylideneamino)methylidene]butanoate

C9H13NO3 — CID 91468691

IUPACacetyl 2-[(ethylideneamino)methylidene]butanoate
SMILESC/C=N/C=C(CC)C(=O)OC(C)=O
InChIInChI=1S/C9H13NO3/c1-4-8(6-10-5-2)9(12)13-7(3)11/h5-6H,4H2,1-3H3/b8-6?,10-5+
InChIKeyRBRJBPRVDBJMMA-QXTQWVAJSA-N
MW183.21 g/mol
LogP1.46
Rot. Bonds3

About acetyl 2-[(ethylideneamino)methylidene]butanoate

acetyl 2-[(ethylideneamino)methylidene]butanoate (PubChem CID 91468691) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is acetyl 2-[(ethylideneamino)methylidene]butanoate.

Molecular Properties

Compound Nameacetyl 2-[(ethylideneamino)methylidene]butanoate
PubChem CID91468691
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Nameacetyl 2-[(ethylideneamino)methylidene]butanoate
SMILESC/C=N/C=C(CC)C(=O)OC(C)=O
InChIInChI=1S/C9H13NO3/c1-4-8(6-10-5-2)9(12)13-7(3)11/h5-6H,4H2,1-3H3/b8-6?,10-5+
InChIKeyRBRJBPRVDBJMMA-QXTQWVAJSA-N
XLogP1.46
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl 2-[(ethylideneamino)methylidene]butanoate?
The IUPAC name of acetyl 2-[(ethylideneamino)methylidene]butanoate (CID 91468691) is acetyl 2-[(ethylideneamino)methylidene]butanoate.
What is the SMILES notation for acetyl 2-[(ethylideneamino)methylidene]butanoate?
The canonical SMILES for acetyl 2-[(ethylideneamino)methylidene]butanoate is C/C=N/C=C(CC)C(=O)OC(C)=O.
What is the InChIKey of acetyl 2-[(ethylideneamino)methylidene]butanoate?
The InChIKey is RBRJBPRVDBJMMA-QXTQWVAJSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-8(6-10-5-2)9(12)13-7(3)11/h5-6H,4H2,1-3H3/b8-6?,10-5+.
What are the key properties of acetyl 2-[(ethylideneamino)methylidene]butanoate?
acetyl 2-[(ethylideneamino)methylidene]butanoate has a molecular weight of 183.21 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-[(ethylideneamino)methylidene]butanoate is sourced from PubChem (CID 91468691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).