2,5-dimethanimidoylcyclopenta-1,4-diene-1-carboxylic acid

C8H8N2O2 — CID 90865098

IUPAC2,5-dimethanimidoylcyclopenta-1,4-diene-1-carboxylic acid
SMILES[H]/N=C/C1=CCC(/C=N/[H])=C1C(=O)O
InChIInChI=1S/C8H8N2O2/c9-3-5-1-2-6(4-10)7(5)8(11)12/h1,3-4,9-10H,2H2,(H,11,12)/b9-3+,10-4+
InChIKeyNZMAUDPSDCPKQN-LQIBPGRFSA-N
MW164.16 g/mol
LogP1.00
Rot. Bonds3

About 2,5-dimethanimidoylcyclopenta-1,4-diene-1-carboxylic acid

2,5-dimethanimidoylcyclopenta-1,4-diene-1-carboxylic acid (PubChem CID 90865098) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 2,5-dimethanimidoylcyclopenta-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethanimidoylcyclopenta-1,4-diene-1-carboxylic acid
PubChem CID90865098
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name2,5-dimethanimidoylcyclopenta-1,4-diene-1-carboxylic acid
SMILES[H]/N=C/C1=CCC(/C=N/[H])=C1C(=O)O
InChIInChI=1S/C8H8N2O2/c9-3-5-1-2-6(4-10)7(5)8(11)12/h1,3-4,9-10H,2H2,(H,11,12)/b9-3+,10-4+
InChIKeyNZMAUDPSDCPKQN-LQIBPGRFSA-N
XLogP1.00
TPSA85.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid
CID 90751275
(2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid
CID 118457112
(Z,2E)-2-(1-iminopropan-2-ylidene)pent-3-enoic acid
CID 118687435

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethanimidoylcyclopenta-1,4-diene-1-carboxylic acid?
The IUPAC name of 2,5-dimethanimidoylcyclopenta-1,4-diene-1-carboxylic acid (CID 90865098) is 2,5-dimethanimidoylcyclopenta-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 2,5-dimethanimidoylcyclopenta-1,4-diene-1-carboxylic acid?
The canonical SMILES for 2,5-dimethanimidoylcyclopenta-1,4-diene-1-carboxylic acid is [H]/N=C/C1=CCC(/C=N/[H])=C1C(=O)O.
What is the InChIKey of 2,5-dimethanimidoylcyclopenta-1,4-diene-1-carboxylic acid?
The InChIKey is NZMAUDPSDCPKQN-LQIBPGRFSA-N. The full InChI is InChI=1S/C8H8N2O2/c9-3-5-1-2-6(4-10)7(5)8(11)12/h1,3-4,9-10H,2H2,(H,11,12)/b9-3+,10-4+.
What are the key properties of 2,5-dimethanimidoylcyclopenta-1,4-diene-1-carboxylic acid?
2,5-dimethanimidoylcyclopenta-1,4-diene-1-carboxylic acid has a molecular weight of 164.16 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethanimidoylcyclopenta-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 90865098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).