(1E)-N-(4-bromoanilino)-2-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxoethanimidoyl isocyanide

C16H15BrN4O2 — CID 123237996

IUPAC(1E)-N-(4-bromoanilino)-2-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxoethanimidoyl isocyanide
SMILES[C-]#[N+]/C(=N/Nc1ccc(Br)cc1)C(=O)c1cc(C(C)(C)C)on1
InChIInChI=1S/C16H15BrN4O2/c1-16(2,3)13-9-12(21-23-13)14(22)15(18-4)20-19-11-7-5-10(17)6-8-11/h5-9,19H,1-3H3/b20-15+
InChIKeyNXDXTAXNYJARPU-HMMYKYKNSA-N
MW375.23 g/mol
LogP4.26
Rot. Bonds4

About (1E)-N-(4-bromoanilino)-2-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxoethanimidoyl isocyanide

(1E)-N-(4-bromoanilino)-2-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxoethanimidoyl isocyanide (PubChem CID 123237996) has the molecular formula C16H15BrN4O2 and a molecular weight of 375.23 g/mol. Its IUPAC name is (1E)-N-(4-bromoanilino)-2-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxoethanimidoyl isocyanide.

Molecular Properties

Compound Name(1E)-N-(4-bromoanilino)-2-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxoethanimidoyl isocyanide
PubChem CID123237996
Molecular FormulaC16H15BrN4O2
Molecular Weight375.23 g/mol
Exact Mass374.04
IUPAC Name(1E)-N-(4-bromoanilino)-2-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxoethanimidoyl isocyanide
SMILES[C-]#[N+]/C(=N/Nc1ccc(Br)cc1)C(=O)c1cc(C(C)(C)C)on1
InChIInChI=1S/C16H15BrN4O2/c1-16(2,3)13-9-12(21-23-13)14(22)15(18-4)20-19-11-7-5-10(17)6-8-11/h5-9,19H,1-3H3/b20-15+
InChIKeyNXDXTAXNYJARPU-HMMYKYKNSA-N
XLogP4.26
TPSA71.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (1E)-N-(4-bromoanilino)-2-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxoethanimidoyl isocyanide?
The IUPAC name of (1E)-N-(4-bromoanilino)-2-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxoethanimidoyl isocyanide (CID 123237996) is (1E)-N-(4-bromoanilino)-2-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxoethanimidoyl isocyanide.
What is the SMILES notation for (1E)-N-(4-bromoanilino)-2-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxoethanimidoyl isocyanide?
The canonical SMILES for (1E)-N-(4-bromoanilino)-2-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxoethanimidoyl isocyanide is [C-]#[N+]/C(=N/Nc1ccc(Br)cc1)C(=O)c1cc(C(C)(C)C)on1.
What is the InChIKey of (1E)-N-(4-bromoanilino)-2-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxoethanimidoyl isocyanide?
The InChIKey is NXDXTAXNYJARPU-HMMYKYKNSA-N. The full InChI is InChI=1S/C16H15BrN4O2/c1-16(2,3)13-9-12(21-23-13)14(22)15(18-4)20-19-11-7-5-10(17)6-8-11/h5-9,19H,1-3H3/b20-15+.
What are the key properties of (1E)-N-(4-bromoanilino)-2-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxoethanimidoyl isocyanide?
(1E)-N-(4-bromoanilino)-2-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxoethanimidoyl isocyanide has a molecular weight of 375.23 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(4-bromoanilino)-2-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxoethanimidoyl isocyanide is sourced from PubChem (CID 123237996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).