4-[chloro-(methylideneamino)methylidene]hepta-2,5-dienoic acid

C9H10ClNO2 — CID 123486841

IUPAC4-[chloro-(methylideneamino)methylidene]hepta-2,5-dienoic acid
SMILESC=NC(Cl)=C(C=CC)C=CC(=O)O
InChIInChI=1S/C9H10ClNO2/c1-3-4-7(9(10)11-2)5-6-8(12)13/h3-6H,2H2,1H3,(H,12,13)
InChIKeyFLWUXNRWCHZCDG-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.35
Rot. Bonds4

About 4-[chloro-(methylideneamino)methylidene]hepta-2,5-dienoic acid

4-[chloro-(methylideneamino)methylidene]hepta-2,5-dienoic acid (PubChem CID 123486841) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 4-[chloro-(methylideneamino)methylidene]hepta-2,5-dienoic acid.

Molecular Properties

Compound Name4-[chloro-(methylideneamino)methylidene]hepta-2,5-dienoic acid
PubChem CID123486841
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name4-[chloro-(methylideneamino)methylidene]hepta-2,5-dienoic acid
SMILESC=NC(Cl)=C(C=CC)C=CC(=O)O
InChIInChI=1S/C9H10ClNO2/c1-3-4-7(9(10)11-2)5-6-8(12)13/h3-6H,2H2,1H3,(H,12,13)
InChIKeyFLWUXNRWCHZCDG-UHFFFAOYSA-N
XLogP2.35
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.35
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(methylideneamino)methylidene]hepta-2,5-dienoic acid?
The IUPAC name of 4-[chloro-(methylideneamino)methylidene]hepta-2,5-dienoic acid (CID 123486841) is 4-[chloro-(methylideneamino)methylidene]hepta-2,5-dienoic acid.
What is the SMILES notation for 4-[chloro-(methylideneamino)methylidene]hepta-2,5-dienoic acid?
The canonical SMILES for 4-[chloro-(methylideneamino)methylidene]hepta-2,5-dienoic acid is C=NC(Cl)=C(C=CC)C=CC(=O)O.
What is the InChIKey of 4-[chloro-(methylideneamino)methylidene]hepta-2,5-dienoic acid?
The InChIKey is FLWUXNRWCHZCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-3-4-7(9(10)11-2)5-6-8(12)13/h3-6H,2H2,1H3,(H,12,13).
What are the key properties of 4-[chloro-(methylideneamino)methylidene]hepta-2,5-dienoic acid?
4-[chloro-(methylideneamino)methylidene]hepta-2,5-dienoic acid has a molecular weight of 199.64 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(methylideneamino)methylidene]hepta-2,5-dienoic acid is sourced from PubChem (CID 123486841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).