(3Z)-3-[3-fluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]cyclopenta-1,4-diene-1-carboxylic acid

C13H8FNO2 — CID 176533781

IUPAC(3Z)-3-[3-fluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]cyclopenta-1,4-diene-1-carboxylic acid
SMILESN=C=c1cc/c(=C2\C=CC(C(=O)O)=C2)cc1F
InChIInChI=1S/C13H8FNO2/c14-12-6-9(2-4-11(12)7-15)8-1-3-10(5-8)13(16)17/h1-6,15H,(H,16,17)/b9-8-
InChIKeyUPAAGBRBWVLZJR-HJWRWDBZSA-N
MW229.21 g/mol
LogP0.48
Rot. Bonds1

About (3Z)-3-[3-fluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]cyclopenta-1,4-diene-1-carboxylic acid

(3Z)-3-[3-fluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]cyclopenta-1,4-diene-1-carboxylic acid (PubChem CID 176533781) has the molecular formula C13H8FNO2 and a molecular weight of 229.21 g/mol. Its IUPAC name is (3Z)-3-[3-fluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]cyclopenta-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3Z)-3-[3-fluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]cyclopenta-1,4-diene-1-carboxylic acid
PubChem CID176533781
Molecular FormulaC13H8FNO2
Molecular Weight229.21 g/mol
Exact Mass229.05
IUPAC Name(3Z)-3-[3-fluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]cyclopenta-1,4-diene-1-carboxylic acid
SMILESN=C=c1cc/c(=C2\C=CC(C(=O)O)=C2)cc1F
InChIInChI=1S/C13H8FNO2/c14-12-6-9(2-4-11(12)7-15)8-1-3-10(5-8)13(16)17/h1-6,15H,(H,16,17)/b9-8-
InChIKeyUPAAGBRBWVLZJR-HJWRWDBZSA-N
XLogP0.48
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid
CID 67910517
(Z,2E)-2-(2-fluoro-2-iminoethylidene)pent-3-enoic acid
CID 142463630
(1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid
CID 90687438
4-(Iminomethylidene)cyclohexa-1,5-diene-1-carboxylic acid
CID 76851382

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[3-fluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]cyclopenta-1,4-diene-1-carboxylic acid?
The IUPAC name of (3Z)-3-[3-fluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]cyclopenta-1,4-diene-1-carboxylic acid (CID 176533781) is (3Z)-3-[3-fluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]cyclopenta-1,4-diene-1-carboxylic acid.
What is the SMILES notation for (3Z)-3-[3-fluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]cyclopenta-1,4-diene-1-carboxylic acid?
The canonical SMILES for (3Z)-3-[3-fluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]cyclopenta-1,4-diene-1-carboxylic acid is N=C=c1cc/c(=C2\C=CC(C(=O)O)=C2)cc1F.
What is the InChIKey of (3Z)-3-[3-fluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]cyclopenta-1,4-diene-1-carboxylic acid?
The InChIKey is UPAAGBRBWVLZJR-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H8FNO2/c14-12-6-9(2-4-11(12)7-15)8-1-3-10(5-8)13(16)17/h1-6,15H,(H,16,17)/b9-8-.
What are the key properties of (3Z)-3-[3-fluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]cyclopenta-1,4-diene-1-carboxylic acid?
(3Z)-3-[3-fluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]cyclopenta-1,4-diene-1-carboxylic acid has a molecular weight of 229.21 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[3-fluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]cyclopenta-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 176533781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).