CID 177396186

C5H9N2O — CID 177396186

IUPAC—
SMILESC[C](C)/C=N/NC=O
InChIInChI=1S/C5H9N2O/c1-5(2)3-6-7-4-8/h3-4H,1-2H3,(H,7,8)/b6-3+
InChIKeyHTEIGEFPJVMKIO-ZZXKWVIFSA-N
MW113.14 g/mol
LogP0.33
Rot. Bonds3

About CID 177396186

CID 177396186 (PubChem CID 177396186) has the molecular formula C5H9N2O and a molecular weight of 113.14 g/mol.

Molecular Properties

Compound NameCID 177396186
PubChem CID177396186
Molecular FormulaC5H9N2O
Molecular Weight113.14 g/mol
Exact Mass113.07
IUPAC Name—
SMILESC[C](C)/C=N/NC=O
InChIInChI=1S/C5H9N2O/c1-5(2)3-6-7-4-8/h3-4H,1-2H3,(H,7,8)/b6-3+
InChIKeyHTEIGEFPJVMKIO-ZZXKWVIFSA-N
XLogP0.33
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.14
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177396186?
The IUPAC name of CID 177396186 (CID 177396186) is not available.
What is the SMILES notation for CID 177396186?
The canonical SMILES for CID 177396186 is C[C](C)/C=N/NC=O.
What is the InChIKey of CID 177396186?
The InChIKey is HTEIGEFPJVMKIO-ZZXKWVIFSA-N. The full InChI is InChI=1S/C5H9N2O/c1-5(2)3-6-7-4-8/h3-4H,1-2H3,(H,7,8)/b6-3+.
What are the key properties of CID 177396186?
CID 177396186 has a molecular weight of 113.14 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177396186 is sourced from PubChem (CID 177396186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).