CID 11054461

C6H7N2O+ — CID 11054461

IUPAC—
SMILES[CH2][C]([CH2])[CH]/C(O)=C/[N+]#N
InChIInChI=1S/C6H6N2O/c1-5(2)3-6(9)4-8-7/h3-4H,1-2H2/p+1/b6-4-
InChIKeyXZRXIJMSHXPXFJ-XQRVVYSFSA-O
MW123.13 g/mol
LogP1.69
Rot. Bonds2

About CID 11054461

CID 11054461 (PubChem CID 11054461) has the molecular formula C6H7N2O+ and a molecular weight of 123.13 g/mol.

Molecular Properties

Compound NameCID 11054461
PubChem CID11054461
Molecular FormulaC6H7N2O+
Molecular Weight123.13 g/mol
Exact Mass123.06
IUPAC Name—
SMILES[CH2][C]([CH2])[CH]/C(O)=C/[N+]#N
InChIInChI=1S/C6H6N2O/c1-5(2)3-6(9)4-8-7/h3-4H,1-2H2/p+1/b6-4-
InChIKeyXZRXIJMSHXPXFJ-XQRVVYSFSA-O
XLogP1.69
TPSA48.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.13
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11054461?
The IUPAC name of CID 11054461 (CID 11054461) is not available.
What is the SMILES notation for CID 11054461?
The canonical SMILES for CID 11054461 is [CH2][C]([CH2])[CH]/C(O)=C/[N+]#N.
What is the InChIKey of CID 11054461?
The InChIKey is XZRXIJMSHXPXFJ-XQRVVYSFSA-O. The full InChI is InChI=1S/C6H6N2O/c1-5(2)3-6(9)4-8-7/h3-4H,1-2H2/p+1/b6-4-.
What are the key properties of CID 11054461?
CID 11054461 has a molecular weight of 123.13 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11054461 is sourced from PubChem (CID 11054461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).