(2Z,5Z)-7-amino-4,7-dimethylazocine-4-carboxylic acid

C10H14N2O2 — CID 142077884

IUPAC(2Z,5Z)-7-amino-4,7-dimethylazocine-4-carboxylic acid
SMILESCC1(N)/C=C\C(C)(C(=O)O)/C=C\N=C/1
InChIInChI=1S/C10H14N2O2/c1-9(8(13)14)3-4-10(2,11)7-12-6-5-9/h3-7H,11H2,1-2H3,(H,13,14)/b4-3-,6-5-,12-7-
InChIKeyBYGFGQLRMPTZOS-SMXSWDIRSA-N
MW194.23 g/mol
LogP0.95
Rot. Bonds1

About (2Z,5Z)-7-amino-4,7-dimethylazocine-4-carboxylic acid

(2Z,5Z)-7-amino-4,7-dimethylazocine-4-carboxylic acid (PubChem CID 142077884) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is (2Z,5Z)-7-amino-4,7-dimethylazocine-4-carboxylic acid.

Molecular Properties

Compound Name(2Z,5Z)-7-amino-4,7-dimethylazocine-4-carboxylic acid
PubChem CID142077884
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name(2Z,5Z)-7-amino-4,7-dimethylazocine-4-carboxylic acid
SMILESCC1(N)/C=C\C(C)(C(=O)O)/C=C\N=C/1
InChIInChI=1S/C10H14N2O2/c1-9(8(13)14)3-4-10(2,11)7-12-6-5-9/h3-7H,11H2,1-2H3,(H,13,14)/b4-3-,6-5-,12-7-
InChIKeyBYGFGQLRMPTZOS-SMXSWDIRSA-N
XLogP0.95
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-7-amino-4,7-dimethylazocine-4-carboxylic acid?
The IUPAC name of (2Z,5Z)-7-amino-4,7-dimethylazocine-4-carboxylic acid (CID 142077884) is (2Z,5Z)-7-amino-4,7-dimethylazocine-4-carboxylic acid.
What is the SMILES notation for (2Z,5Z)-7-amino-4,7-dimethylazocine-4-carboxylic acid?
The canonical SMILES for (2Z,5Z)-7-amino-4,7-dimethylazocine-4-carboxylic acid is CC1(N)/C=C\C(C)(C(=O)O)/C=C\N=C/1.
What is the InChIKey of (2Z,5Z)-7-amino-4,7-dimethylazocine-4-carboxylic acid?
The InChIKey is BYGFGQLRMPTZOS-SMXSWDIRSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-9(8(13)14)3-4-10(2,11)7-12-6-5-9/h3-7H,11H2,1-2H3,(H,13,14)/b4-3-,6-5-,12-7-.
What are the key properties of (2Z,5Z)-7-amino-4,7-dimethylazocine-4-carboxylic acid?
(2Z,5Z)-7-amino-4,7-dimethylazocine-4-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-7-amino-4,7-dimethylazocine-4-carboxylic acid is sourced from PubChem (CID 142077884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).