(2Z)-2-amino-2-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]ethanimidamide

C13H19N3O2 — CID 168910445

IUPAC(2Z)-2-amino-2-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]ethanimidamide
SMILES[H]/N=C(N)/C(N)=C1\CCC[C@@]2(CCCCC2=O)C1=O
InChIInChI=1S/C13H19N3O2/c14-10(12(15)16)8-4-3-7-13(11(8)18)6-2-1-5-9(13)17/h1-7,14H2,(H3,15,16)/b10-8-/t13-/m1/s1
InChIKeyDCSBIEIOXYQTCQ-CHOZFAJLSA-N
MW249.31 g/mol
LogP1.02
Rot. Bonds1

About (2Z)-2-amino-2-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]ethanimidamide

(2Z)-2-amino-2-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]ethanimidamide (PubChem CID 168910445) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2Z)-2-amino-2-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]ethanimidamide.

Molecular Properties

Compound Name(2Z)-2-amino-2-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]ethanimidamide
PubChem CID168910445
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name(2Z)-2-amino-2-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]ethanimidamide
SMILES[H]/N=C(N)/C(N)=C1\CCC[C@@]2(CCCCC2=O)C1=O
InChIInChI=1S/C13H19N3O2/c14-10(12(15)16)8-4-3-7-13(11(8)18)6-2-1-5-9(13)17/h1-7,14H2,(H3,15,16)/b10-8-/t13-/m1/s1
InChIKeyDCSBIEIOXYQTCQ-CHOZFAJLSA-N
XLogP1.02
TPSA110.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-amino-2-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]ethanimidamide?
The IUPAC name of (2Z)-2-amino-2-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]ethanimidamide (CID 168910445) is (2Z)-2-amino-2-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]ethanimidamide.
What is the SMILES notation for (2Z)-2-amino-2-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]ethanimidamide?
The canonical SMILES for (2Z)-2-amino-2-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]ethanimidamide is [H]/N=C(N)/C(N)=C1\CCC[C@@]2(CCCCC2=O)C1=O.
What is the InChIKey of (2Z)-2-amino-2-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]ethanimidamide?
The InChIKey is DCSBIEIOXYQTCQ-CHOZFAJLSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-10(12(15)16)8-4-3-7-13(11(8)18)6-2-1-5-9(13)17/h1-7,14H2,(H3,15,16)/b10-8-/t13-/m1/s1.
What are the key properties of (2Z)-2-amino-2-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]ethanimidamide?
(2Z)-2-amino-2-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]ethanimidamide has a molecular weight of 249.31 g/mol, XLogP of 1.02, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-amino-2-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]ethanimidamide is sourced from PubChem (CID 168910445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).