[(E)-[cyano-(6-nitro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate

C12H9N5O5 — CID 166634462

IUPAC[(E)-[cyano-(6-nitro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O/N=C(\C#N)c1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C12H9N5O5/c1-16(2)12(18)22-15-9(6-13)11-14-8-4-3-7(17(19)20)5-10(8)21-11/h3-5H,1-2H3/b15-9+
InChIKeyWCNICJSGFKXBDT-OQLLNIDSSA-N
MW303.23 g/mol
LogP1.66
Rot. Bonds3

About [(E)-[cyano-(6-nitro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate

[(E)-[cyano-(6-nitro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate (PubChem CID 166634462) has the molecular formula C12H9N5O5 and a molecular weight of 303.23 g/mol. Its IUPAC name is [(E)-[cyano-(6-nitro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E)-[cyano-(6-nitro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate
PubChem CID166634462
Molecular FormulaC12H9N5O5
Molecular Weight303.23 g/mol
Exact Mass303.06
IUPAC Name[(E)-[cyano-(6-nitro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O/N=C(\C#N)c1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C12H9N5O5/c1-16(2)12(18)22-15-9(6-13)11-14-8-4-3-7(17(19)20)5-10(8)21-11/h3-5H,1-2H3/b15-9+
InChIKeyWCNICJSGFKXBDT-OQLLNIDSSA-N
XLogP1.66
TPSA134.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-[cyano-(6-nitro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate?
The IUPAC name of [(E)-[cyano-(6-nitro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate (CID 166634462) is [(E)-[cyano-(6-nitro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate.
What is the SMILES notation for [(E)-[cyano-(6-nitro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate?
The canonical SMILES for [(E)-[cyano-(6-nitro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate is CN(C)C(=O)O/N=C(\C#N)c1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of [(E)-[cyano-(6-nitro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate?
The InChIKey is WCNICJSGFKXBDT-OQLLNIDSSA-N. The full InChI is InChI=1S/C12H9N5O5/c1-16(2)12(18)22-15-9(6-13)11-14-8-4-3-7(17(19)20)5-10(8)21-11/h3-5H,1-2H3/b15-9+.
What are the key properties of [(E)-[cyano-(6-nitro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate?
[(E)-[cyano-(6-nitro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate has a molecular weight of 303.23 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[cyano-(6-nitro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate is sourced from PubChem (CID 166634462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).