(3E)-6-amino-3-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-diene-1-carboxylic acid

C12H13NO2 — CID 143259262

IUPAC(3E)-6-amino-3-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-diene-1-carboxylic acid
SMILESC=C/C=C\C=C1\C=C(C(=O)O)C(N)=CC1
InChIInChI=1S/C12H13NO2/c1-2-3-4-5-9-6-7-11(13)10(8-9)12(14)15/h2-5,7-8H,1,6,13H2,(H,14,15)/b4-3-,9-5+
InChIKeyQEKAFRIMKUTUNK-XBURUKCPSA-N
MW203.24 g/mol
LogP1.91
Rot. Bonds3

About (3E)-6-amino-3-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-diene-1-carboxylic acid

(3E)-6-amino-3-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 143259262) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3E)-6-amino-3-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-6-amino-3-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID143259262
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(3E)-6-amino-3-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-diene-1-carboxylic acid
SMILESC=C/C=C\C=C1\C=C(C(=O)O)C(N)=CC1
InChIInChI=1S/C12H13NO2/c1-2-3-4-5-9-6-7-11(13)10(8-9)12(14)15/h2-5,7-8H,1,6,13H2,(H,14,15)/b4-3-,9-5+
InChIKeyQEKAFRIMKUTUNK-XBURUKCPSA-N
XLogP1.91
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-amino-3-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of (3E)-6-amino-3-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-diene-1-carboxylic acid (CID 143259262) is (3E)-6-amino-3-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for (3E)-6-amino-3-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for (3E)-6-amino-3-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-diene-1-carboxylic acid is C=C/C=C\C=C1\C=C(C(=O)O)C(N)=CC1.
What is the InChIKey of (3E)-6-amino-3-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is QEKAFRIMKUTUNK-XBURUKCPSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-3-4-5-9-6-7-11(13)10(8-9)12(14)15/h2-5,7-8H,1,6,13H2,(H,14,15)/b4-3-,9-5+.
What are the key properties of (3E)-6-amino-3-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-diene-1-carboxylic acid?
(3E)-6-amino-3-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 203.24 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-amino-3-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 143259262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).