(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoic acid

C8H9NO2 — CID 144770801

IUPAC(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoic acid
SMILESC=CC(/C=C/C(=O)O)=C\N=C
InChIInChI=1S/C8H9NO2/c1-3-7(6-9-2)4-5-8(10)11/h3-6H,1-2H2,(H,10,11)/b5-4+,7-6+
InChIKeyAXSSUNCTMPXOIS-YTXTXJHMSA-N
MW151.16 g/mol
LogP1.40
Rot. Bonds4

About (2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoic acid

(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoic acid (PubChem CID 144770801) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is (2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoic acid
PubChem CID144770801
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoic acid
SMILESC=CC(/C=C/C(=O)O)=C\N=C
InChIInChI=1S/C8H9NO2/c1-3-7(6-9-2)4-5-8(10)11/h3-6H,1-2H2,(H,10,11)/b5-4+,7-6+
InChIKeyAXSSUNCTMPXOIS-YTXTXJHMSA-N
XLogP1.40
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.40
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,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoic acid?
The IUPAC name of (2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoic acid (CID 144770801) is (2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoic acid.
What is the SMILES notation for (2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoic acid?
The canonical SMILES for (2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoic acid is C=CC(/C=C/C(=O)O)=C\N=C.
What is the InChIKey of (2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoic acid?
The InChIKey is AXSSUNCTMPXOIS-YTXTXJHMSA-N. The full InChI is InChI=1S/C8H9NO2/c1-3-7(6-9-2)4-5-8(10)11/h3-6H,1-2H2,(H,10,11)/b5-4+,7-6+.
What are the key properties of (2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoic acid?
(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoic acid has a molecular weight of 151.16 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoic acid is sourced from PubChem (CID 144770801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).