(1E,3E)-4-(3-iminopropanimidoyl)cycloocta-1,3,7-triene-1-carboxylic acid

C12H14N2O2 — CID 123240080

IUPAC(1E,3E)-4-(3-iminopropanimidoyl)cycloocta-1,3,7-triene-1-carboxylic acid
SMILES[H]/N=C/CC(=N\[H])/C1=C/C=C(/C(=O)O)C=CCC1
InChIInChI=1S/C12H14N2O2/c13-8-7-11(14)9-3-1-2-4-10(6-5-9)12(15)16/h2,4-6,8,13-14H,1,3,7H2,(H,15,16)/b4-2?,9-5+,10-6+,13-8+,14-11+
InChIKeyJJDHZKPYNPTSLN-IYDGEPPCSA-N
MW218.26 g/mol
LogP2.33
Rot. Bonds4

About (1E,3E)-4-(3-iminopropanimidoyl)cycloocta-1,3,7-triene-1-carboxylic acid

(1E,3E)-4-(3-iminopropanimidoyl)cycloocta-1,3,7-triene-1-carboxylic acid (PubChem CID 123240080) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (1E,3E)-4-(3-iminopropanimidoyl)cycloocta-1,3,7-triene-1-carboxylic acid.

Molecular Properties

Compound Name(1E,3E)-4-(3-iminopropanimidoyl)cycloocta-1,3,7-triene-1-carboxylic acid
PubChem CID123240080
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(1E,3E)-4-(3-iminopropanimidoyl)cycloocta-1,3,7-triene-1-carboxylic acid
SMILES[H]/N=C/CC(=N\[H])/C1=C/C=C(/C(=O)O)C=CCC1
InChIInChI=1S/C12H14N2O2/c13-8-7-11(14)9-3-1-2-4-10(6-5-9)12(15)16/h2,4-6,8,13-14H,1,3,7H2,(H,15,16)/b4-2?,9-5+,10-6+,13-8+,14-11+
InChIKeyJJDHZKPYNPTSLN-IYDGEPPCSA-N
XLogP2.33
TPSA85.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.33
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

5-Iminocyclohepta-1,6-diene-1-carboxylic acid
CID 90903419
(2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid
CID 118457112
4-Iminocycloocta-1,7-diene-1-carboxylic acid
CID 123628181
2-Ethenyl-5-imino-4-methylidenehex-2-enoic acid
CID 123678860
(2E,5E)-6-(2-iminoethanimidoyl)-4-methylideneocta-2,5,7-trienoic acid
CID 143631211
4-imino-8H-naphthalene-2-carboxylic acid
CID 163918474

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-(3-iminopropanimidoyl)cycloocta-1,3,7-triene-1-carboxylic acid?
The IUPAC name of (1E,3E)-4-(3-iminopropanimidoyl)cycloocta-1,3,7-triene-1-carboxylic acid (CID 123240080) is (1E,3E)-4-(3-iminopropanimidoyl)cycloocta-1,3,7-triene-1-carboxylic acid.
What is the SMILES notation for (1E,3E)-4-(3-iminopropanimidoyl)cycloocta-1,3,7-triene-1-carboxylic acid?
The canonical SMILES for (1E,3E)-4-(3-iminopropanimidoyl)cycloocta-1,3,7-triene-1-carboxylic acid is [H]/N=C/CC(=N\[H])/C1=C/C=C(/C(=O)O)C=CCC1.
What is the InChIKey of (1E,3E)-4-(3-iminopropanimidoyl)cycloocta-1,3,7-triene-1-carboxylic acid?
The InChIKey is JJDHZKPYNPTSLN-IYDGEPPCSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-8-7-11(14)9-3-1-2-4-10(6-5-9)12(15)16/h2,4-6,8,13-14H,1,3,7H2,(H,15,16)/b4-2?,9-5+,10-6+,13-8+,14-11+.
What are the key properties of (1E,3E)-4-(3-iminopropanimidoyl)cycloocta-1,3,7-triene-1-carboxylic acid?
(1E,3E)-4-(3-iminopropanimidoyl)cycloocta-1,3,7-triene-1-carboxylic acid has a molecular weight of 218.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-(3-iminopropanimidoyl)cycloocta-1,3,7-triene-1-carboxylic acid is sourced from PubChem (CID 123240080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).