CID 57100084

C7H12N3O2+ — CID 57100084

IUPAC—
SMILESCCOC(=O)CN1[C+]=NN(C)C1
InChIInChI=1S/C7H12N3O2/c1-3-12-7(11)4-10-5-8-9(2)6-10/h3-4,6H2,1-2H3/q+1
InChIKeyNYBHTJAUCAGMHY-UHFFFAOYSA-N
MW170.19 g/mol
LogP-0.43
Rot. Bonds3

About CID 57100084

CID 57100084 (PubChem CID 57100084) has the molecular formula C7H12N3O2+ and a molecular weight of 170.19 g/mol.

Molecular Properties

Compound NameCID 57100084
PubChem CID57100084
Molecular FormulaC7H12N3O2+
Molecular Weight170.19 g/mol
Exact Mass170.09
IUPAC Name—
SMILESCCOC(=O)CN1[C+]=NN(C)C1
InChIInChI=1S/C7H12N3O2/c1-3-12-7(11)4-10-5-8-9(2)6-10/h3-4,6H2,1-2H3/q+1
InChIKeyNYBHTJAUCAGMHY-UHFFFAOYSA-N
XLogP-0.43
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 57100084?
The IUPAC name of CID 57100084 (CID 57100084) is not available.
What is the SMILES notation for CID 57100084?
The canonical SMILES for CID 57100084 is CCOC(=O)CN1[C+]=NN(C)C1.
What is the InChIKey of CID 57100084?
The InChIKey is NYBHTJAUCAGMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N3O2/c1-3-12-7(11)4-10-5-8-9(2)6-10/h3-4,6H2,1-2H3/q+1.
What are the key properties of CID 57100084?
CID 57100084 has a molecular weight of 170.19 g/mol, XLogP of -0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57100084 is sourced from PubChem (CID 57100084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).