(2E)-2-[(ethylideneamino)methylidene]but-3-enoic acid

C7H9NO2 — CID 137427663

IUPAC(2E)-2-[(ethylideneamino)methylidene]but-3-enoic acid
SMILESC=C/C(=C\N=C\C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-6(7(9)10)5-8-4-2/h3-5H,1H2,2H3,(H,9,10)/b6-5+,8-4+
InChIKeyKKJQCPBPDOMJER-PTFSRLPTSA-N
MW139.15 g/mol
LogP1.23
Rot. Bonds3

About (2E)-2-[(ethylideneamino)methylidene]but-3-enoic acid

(2E)-2-[(ethylideneamino)methylidene]but-3-enoic acid (PubChem CID 137427663) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (2E)-2-[(ethylideneamino)methylidene]but-3-enoic acid.

Molecular Properties

Compound Name(2E)-2-[(ethylideneamino)methylidene]but-3-enoic acid
PubChem CID137427663
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(2E)-2-[(ethylideneamino)methylidene]but-3-enoic acid
SMILESC=C/C(=C\N=C\C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-6(7(9)10)5-8-4-2/h3-5H,1H2,2H3,(H,9,10)/b6-5+,8-4+
InChIKeyKKJQCPBPDOMJER-PTFSRLPTSA-N
XLogP1.23
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(ethylideneamino)methylidene]but-3-enoic acid?
The IUPAC name of (2E)-2-[(ethylideneamino)methylidene]but-3-enoic acid (CID 137427663) is (2E)-2-[(ethylideneamino)methylidene]but-3-enoic acid.
What is the SMILES notation for (2E)-2-[(ethylideneamino)methylidene]but-3-enoic acid?
The canonical SMILES for (2E)-2-[(ethylideneamino)methylidene]but-3-enoic acid is C=C/C(=C\N=C\C)C(=O)O.
What is the InChIKey of (2E)-2-[(ethylideneamino)methylidene]but-3-enoic acid?
The InChIKey is KKJQCPBPDOMJER-PTFSRLPTSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-6(7(9)10)5-8-4-2/h3-5H,1H2,2H3,(H,9,10)/b6-5+,8-4+.
What are the key properties of (2E)-2-[(ethylideneamino)methylidene]but-3-enoic acid?
(2E)-2-[(ethylideneamino)methylidene]but-3-enoic acid has a molecular weight of 139.15 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(ethylideneamino)methylidene]but-3-enoic acid is sourced from PubChem (CID 137427663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).