(Z)-[4-cyano-N-(2-formyloxypropan-2-yl)anilino]-hydroxyimino-oxidoazanium

C11H12N4O4 — CID 136949931

IUPAC(Z)-[4-cyano-N-(2-formyloxypropan-2-yl)anilino]-hydroxyimino-oxidoazanium
SMILESCC(C)(OC=O)N(c1ccc(C#N)cc1)/[N+]([O-])=N/O
InChIInChI=1S/C11H12N4O4/c1-11(2,19-8-16)14(15(18)13-17)10-5-3-9(7-12)4-6-10/h3-6,8,17H,1-2H3/b15-13-
InChIKeyPGKSWSLMEWEDIZ-SQFISAMPSA-N
MW264.24 g/mol
LogP1.54
Rot. Bonds5

About (Z)-[4-cyano-N-(2-formyloxypropan-2-yl)anilino]-hydroxyimino-oxidoazanium

(Z)-[4-cyano-N-(2-formyloxypropan-2-yl)anilino]-hydroxyimino-oxidoazanium (PubChem CID 136949931) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is (Z)-[4-cyano-N-(2-formyloxypropan-2-yl)anilino]-hydroxyimino-oxidoazanium.

Molecular Properties

Compound Name(Z)-[4-cyano-N-(2-formyloxypropan-2-yl)anilino]-hydroxyimino-oxidoazanium
PubChem CID136949931
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name(Z)-[4-cyano-N-(2-formyloxypropan-2-yl)anilino]-hydroxyimino-oxidoazanium
SMILESCC(C)(OC=O)N(c1ccc(C#N)cc1)/[N+]([O-])=N/O
InChIInChI=1S/C11H12N4O4/c1-11(2,19-8-16)14(15(18)13-17)10-5-3-9(7-12)4-6-10/h3-6,8,17H,1-2H3/b15-13-
InChIKeyPGKSWSLMEWEDIZ-SQFISAMPSA-N
XLogP1.54
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (Z)-[4-cyano-N-(2-formyloxypropan-2-yl)anilino]-hydroxyimino-oxidoazanium?
The IUPAC name of (Z)-[4-cyano-N-(2-formyloxypropan-2-yl)anilino]-hydroxyimino-oxidoazanium (CID 136949931) is (Z)-[4-cyano-N-(2-formyloxypropan-2-yl)anilino]-hydroxyimino-oxidoazanium.
What is the SMILES notation for (Z)-[4-cyano-N-(2-formyloxypropan-2-yl)anilino]-hydroxyimino-oxidoazanium?
The canonical SMILES for (Z)-[4-cyano-N-(2-formyloxypropan-2-yl)anilino]-hydroxyimino-oxidoazanium is CC(C)(OC=O)N(c1ccc(C#N)cc1)/[N+]([O-])=N/O.
What is the InChIKey of (Z)-[4-cyano-N-(2-formyloxypropan-2-yl)anilino]-hydroxyimino-oxidoazanium?
The InChIKey is PGKSWSLMEWEDIZ-SQFISAMPSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-11(2,19-8-16)14(15(18)13-17)10-5-3-9(7-12)4-6-10/h3-6,8,17H,1-2H3/b15-13-.
What are the key properties of (Z)-[4-cyano-N-(2-formyloxypropan-2-yl)anilino]-hydroxyimino-oxidoazanium?
(Z)-[4-cyano-N-(2-formyloxypropan-2-yl)anilino]-hydroxyimino-oxidoazanium has a molecular weight of 264.24 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[4-cyano-N-(2-formyloxypropan-2-yl)anilino]-hydroxyimino-oxidoazanium is sourced from PubChem (CID 136949931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).