(N-formyloxyanilino)-oxo-pentoxyazanium

C12H17N2O4+ — CID 87429293

IUPAC(N-formyloxyanilino)-oxo-pentoxyazanium
SMILESCCCCCO[N+](=O)N(OC=O)c1ccccc1
InChIInChI=1S/C12H17N2O4/c1-2-3-7-10-17-14(16)13(18-11-15)12-8-5-4-6-9-12/h4-6,8-9,11H,2-3,7,10H2,1H3/q+1
InChIKeyHUPSKENAFCAGDL-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.40
Rot. Bonds9

About (N-formyloxyanilino)-oxo-pentoxyazanium

(N-formyloxyanilino)-oxo-pentoxyazanium (PubChem CID 87429293) has the molecular formula C12H17N2O4+ and a molecular weight of 253.28 g/mol. Its IUPAC name is (N-formyloxyanilino)-oxo-pentoxyazanium.

Molecular Properties

Compound Name(N-formyloxyanilino)-oxo-pentoxyazanium
PubChem CID87429293
Molecular FormulaC12H17N2O4+
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name(N-formyloxyanilino)-oxo-pentoxyazanium
SMILESCCCCCO[N+](=O)N(OC=O)c1ccccc1
InChIInChI=1S/C12H17N2O4/c1-2-3-7-10-17-14(16)13(18-11-15)12-8-5-4-6-9-12/h4-6,8-9,11H,2-3,7,10H2,1H3/q+1
InChIKeyHUPSKENAFCAGDL-UHFFFAOYSA-N
XLogP2.40
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 (N-formyloxyanilino)-oxo-pentoxyazanium?
The IUPAC name of (N-formyloxyanilino)-oxo-pentoxyazanium (CID 87429293) is (N-formyloxyanilino)-oxo-pentoxyazanium.
What is the SMILES notation for (N-formyloxyanilino)-oxo-pentoxyazanium?
The canonical SMILES for (N-formyloxyanilino)-oxo-pentoxyazanium is CCCCCO[N+](=O)N(OC=O)c1ccccc1.
What is the InChIKey of (N-formyloxyanilino)-oxo-pentoxyazanium?
The InChIKey is HUPSKENAFCAGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O4/c1-2-3-7-10-17-14(16)13(18-11-15)12-8-5-4-6-9-12/h4-6,8-9,11H,2-3,7,10H2,1H3/q+1.
What are the key properties of (N-formyloxyanilino)-oxo-pentoxyazanium?
(N-formyloxyanilino)-oxo-pentoxyazanium has a molecular weight of 253.28 g/mol, XLogP of 2.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (N-formyloxyanilino)-oxo-pentoxyazanium is sourced from PubChem (CID 87429293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).