ethyl 5-oxo-1-phosphanyl-2,3,4,7-tetrahydro-1-benzazepin-7-ide-4-carboxylate;vanadium

C13H15NO3PV- — CID 59550589

IUPACethyl 5-oxo-1-phosphanyl-2,3,4,7-tetrahydro-1-benzazepin-7-ide-4-carboxylate;vanadium
SMILESCCOC(=O)C1CCN(P)c2cc[c-]cc2C1=O.[V]
InChIInChI=1S/C13H15NO3P.V/c1-2-17-13(16)10-7-8-14(18)11-6-4-3-5-9(11)12(10)15;/h4-6,10H,2,7-8,18H2,1H3;/q-1;
InChIKeyGNZHIWDEQAEURI-UHFFFAOYSA-N
MW315.19 g/mol
LogP1.85
Rot. Bonds2

About ethyl 5-oxo-1-phosphanyl-2,3,4,7-tetrahydro-1-benzazepin-7-ide-4-carboxylate;vanadium

ethyl 5-oxo-1-phosphanyl-2,3,4,7-tetrahydro-1-benzazepin-7-ide-4-carboxylate;vanadium (PubChem CID 59550589) has the molecular formula C13H15NO3PV- and a molecular weight of 315.19 g/mol. Its IUPAC name is ethyl 5-oxo-1-phosphanyl-2,3,4,7-tetrahydro-1-benzazepin-7-ide-4-carboxylate;vanadium.

Molecular Properties

Compound Nameethyl 5-oxo-1-phosphanyl-2,3,4,7-tetrahydro-1-benzazepin-7-ide-4-carboxylate;vanadium
PubChem CID59550589
Molecular FormulaC13H15NO3PV-
Molecular Weight315.19 g/mol
Exact Mass315.02
IUPAC Nameethyl 5-oxo-1-phosphanyl-2,3,4,7-tetrahydro-1-benzazepin-7-ide-4-carboxylate;vanadium
SMILESCCOC(=O)C1CCN(P)c2cc[c-]cc2C1=O.[V]
InChIInChI=1S/C13H15NO3P.V/c1-2-17-13(16)10-7-8-14(18)11-6-4-3-5-9(11)12(10)15;/h4-6,10H,2,7-8,18H2,1H3;/q-1;
InChIKeyGNZHIWDEQAEURI-UHFFFAOYSA-N
XLogP1.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-1-phosphanyl-2,3,4,7-tetrahydro-1-benzazepin-7-ide-4-carboxylate;vanadium?
The IUPAC name of ethyl 5-oxo-1-phosphanyl-2,3,4,7-tetrahydro-1-benzazepin-7-ide-4-carboxylate;vanadium (CID 59550589) is ethyl 5-oxo-1-phosphanyl-2,3,4,7-tetrahydro-1-benzazepin-7-ide-4-carboxylate;vanadium.
What is the SMILES notation for ethyl 5-oxo-1-phosphanyl-2,3,4,7-tetrahydro-1-benzazepin-7-ide-4-carboxylate;vanadium?
The canonical SMILES for ethyl 5-oxo-1-phosphanyl-2,3,4,7-tetrahydro-1-benzazepin-7-ide-4-carboxylate;vanadium is CCOC(=O)C1CCN(P)c2cc[c-]cc2C1=O.[V].
What is the InChIKey of ethyl 5-oxo-1-phosphanyl-2,3,4,7-tetrahydro-1-benzazepin-7-ide-4-carboxylate;vanadium?
The InChIKey is GNZHIWDEQAEURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3P.V/c1-2-17-13(16)10-7-8-14(18)11-6-4-3-5-9(11)12(10)15;/h4-6,10H,2,7-8,18H2,1H3;/q-1;.
What are the key properties of ethyl 5-oxo-1-phosphanyl-2,3,4,7-tetrahydro-1-benzazepin-7-ide-4-carboxylate;vanadium?
ethyl 5-oxo-1-phosphanyl-2,3,4,7-tetrahydro-1-benzazepin-7-ide-4-carboxylate;vanadium has a molecular weight of 315.19 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-1-phosphanyl-2,3,4,7-tetrahydro-1-benzazepin-7-ide-4-carboxylate;vanadium is sourced from PubChem (CID 59550589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).