[(E)-[(6-acetamido-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate

C14H13N5O4 — CID 166632792

IUPAC[(E)-[(6-acetamido-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate
SMILESCC(=O)Nc1ccc2nc(/C(C#N)=N/OC(=O)N(C)C)oc2c1
InChIInChI=1S/C14H13N5O4/c1-8(20)16-9-4-5-10-12(6-9)22-13(17-10)11(7-15)18-23-14(21)19(2)3/h4-6H,1-3H3,(H,16,20)/b18-11+
InChIKeyHEUZYYPTOJAAIJ-WOJGMQOQSA-N
MW315.29 g/mol
LogP1.71
Rot. Bonds3

About [(E)-[(6-acetamido-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate

[(E)-[(6-acetamido-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate (PubChem CID 166632792) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is [(E)-[(6-acetamido-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E)-[(6-acetamido-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate
PubChem CID166632792
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Name[(E)-[(6-acetamido-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate
SMILESCC(=O)Nc1ccc2nc(/C(C#N)=N/OC(=O)N(C)C)oc2c1
InChIInChI=1S/C14H13N5O4/c1-8(20)16-9-4-5-10-12(6-9)22-13(17-10)11(7-15)18-23-14(21)19(2)3/h4-6H,1-3H3,(H,16,20)/b18-11+
InChIKeyHEUZYYPTOJAAIJ-WOJGMQOQSA-N
XLogP1.71
TPSA120.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 [(E)-[(6-acetamido-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate?
The IUPAC name of [(E)-[(6-acetamido-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate (CID 166632792) is [(E)-[(6-acetamido-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate.
What is the SMILES notation for [(E)-[(6-acetamido-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate?
The canonical SMILES for [(E)-[(6-acetamido-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate is CC(=O)Nc1ccc2nc(/C(C#N)=N/OC(=O)N(C)C)oc2c1.
What is the InChIKey of [(E)-[(6-acetamido-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate?
The InChIKey is HEUZYYPTOJAAIJ-WOJGMQOQSA-N. The full InChI is InChI=1S/C14H13N5O4/c1-8(20)16-9-4-5-10-12(6-9)22-13(17-10)11(7-15)18-23-14(21)19(2)3/h4-6H,1-3H3,(H,16,20)/b18-11+.
What are the key properties of [(E)-[(6-acetamido-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate?
[(E)-[(6-acetamido-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate has a molecular weight of 315.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(6-acetamido-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate is sourced from PubChem (CID 166632792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).