CID 53356919

C8H15N2O4 — CID 53356919

IUPAC—
SMILESCC1(C)CC(O[N+](=O)[O-])C(C)(C)N1[O]
InChIInChI=1S/C8H15N2O4/c1-7(2)5-6(14-10(12)13)8(3,4)9(7)11/h6H,5H2,1-4H3
InChIKeyXPGYIOAGNJSCBS-UHFFFAOYSA-N
MW203.22 g/mol
LogP1.17
Rot. Bonds2

About CID 53356919

CID 53356919 (PubChem CID 53356919) has the molecular formula C8H15N2O4 and a molecular weight of 203.22 g/mol.

Molecular Properties

Compound NameCID 53356919
PubChem CID53356919
Molecular FormulaC8H15N2O4
Molecular Weight203.22 g/mol
Exact Mass203.10
IUPAC Name—
SMILESCC1(C)CC(O[N+](=O)[O-])C(C)(C)N1[O]
InChIInChI=1S/C8H15N2O4/c1-7(2)5-6(14-10(12)13)8(3,4)9(7)11/h6H,5H2,1-4H3
InChIKeyXPGYIOAGNJSCBS-UHFFFAOYSA-N
XLogP1.17
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 53356919?
The IUPAC name of CID 53356919 (CID 53356919) is not available.
What is the SMILES notation for CID 53356919?
The canonical SMILES for CID 53356919 is CC1(C)CC(O[N+](=O)[O-])C(C)(C)N1[O].
What is the InChIKey of CID 53356919?
The InChIKey is XPGYIOAGNJSCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2O4/c1-7(2)5-6(14-10(12)13)8(3,4)9(7)11/h6H,5H2,1-4H3.
What are the key properties of CID 53356919?
CID 53356919 has a molecular weight of 203.22 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53356919 is sourced from PubChem (CID 53356919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).