(2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid

C7H10N2O2 — CID 123481340

IUPAC(2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid
SMILESC=C/C(=C\N=C(/C)N)C(=O)O
InChIInChI=1S/C7H10N2O2/c1-3-6(7(10)11)4-9-5(2)8/h3-4H,1H2,2H3,(H2,8,9)(H,10,11)/b6-4+
InChIKeyPQIDBIXSCHZZBN-GQCTYLIASA-N
MW154.17 g/mol
LogP0.52
Rot. Bonds3

About (2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid

(2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid (PubChem CID 123481340) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is (2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid.

Molecular Properties

Compound Name(2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid
PubChem CID123481340
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name(2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid
SMILESC=C/C(=C\N=C(/C)N)C(=O)O
InChIInChI=1S/C7H10N2O2/c1-3-6(7(10)11)4-9-5(2)8/h3-4H,1H2,2H3,(H2,8,9)(H,10,11)/b6-4+
InChIKeyPQIDBIXSCHZZBN-GQCTYLIASA-N
XLogP0.52
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane
CID 143019358
(2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid
CID 166647606
CID 6330352
CID 6330352
acetamide;prop-2-enamide
CID 158566181
2-ethenylbut-2-enedioic acid
CID 54086749
(2E,4Z)-5-amino-2-ethenylpenta-2,4-dienoic acid
CID 87631793
2-ethenylbut-2-enedioic acid;ethyl carbamate
CID 173418568
acetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol
CID 142913066
(2E,4Z)-2-ethenylhepta-2,4,6-trienoic acid
CID 129259251
2-(but-3-en-2-ylideneamino)ethene-1,1-diamine
CID 126596280
ethenamine;2-methylprop-2-enoic acid
CID 18702482
(2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid
CID 144874397

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid?
The IUPAC name of (2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid (CID 123481340) is (2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid.
What is the SMILES notation for (2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid?
The canonical SMILES for (2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid is C=C/C(=C\N=C(/C)N)C(=O)O.
What is the InChIKey of (2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid?
The InChIKey is PQIDBIXSCHZZBN-GQCTYLIASA-N. The full InChI is InChI=1S/C7H10N2O2/c1-3-6(7(10)11)4-9-5(2)8/h3-4H,1H2,2H3,(H2,8,9)(H,10,11)/b6-4+.
What are the key properties of (2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid?
(2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid has a molecular weight of 154.17 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid is sourced from PubChem (CID 123481340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).