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

C12H9BrN4O3 — CID 166628157

IUPAC[(E)-[(6-bromo-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O/N=C(\C#N)c1nc2ccc(Br)cc2o1
InChIInChI=1S/C12H9BrN4O3/c1-17(2)12(18)20-16-9(6-14)11-15-8-4-3-7(13)5-10(8)19-11/h3-5H,1-2H3/b16-9+
InChIKeyPIOIYRRVBBSMKE-CXUHLZMHSA-N
MW337.13 g/mol
LogP2.52
Rot. Bonds2

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

[(E)-[(6-bromo-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate (PubChem CID 166628157) has the molecular formula C12H9BrN4O3 and a molecular weight of 337.13 g/mol. Its IUPAC name is [(E)-[(6-bromo-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E)-[(6-bromo-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate
PubChem CID166628157
Molecular FormulaC12H9BrN4O3
Molecular Weight337.13 g/mol
Exact Mass335.99
IUPAC Name[(E)-[(6-bromo-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O/N=C(\C#N)c1nc2ccc(Br)cc2o1
InChIInChI=1S/C12H9BrN4O3/c1-17(2)12(18)20-16-9(6-14)11-15-8-4-3-7(13)5-10(8)19-11/h3-5H,1-2H3/b16-9+
InChIKeyPIOIYRRVBBSMKE-CXUHLZMHSA-N
XLogP2.52
TPSA91.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bromo-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate?
The IUPAC name of [(E)-[(6-bromo-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate (CID 166628157) is [(E)-[(6-bromo-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate.
What is the SMILES notation for [(E)-[(6-bromo-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate?
The canonical SMILES for [(E)-[(6-bromo-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate is CN(C)C(=O)O/N=C(\C#N)c1nc2ccc(Br)cc2o1.
What is the InChIKey of [(E)-[(6-bromo-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate?
The InChIKey is PIOIYRRVBBSMKE-CXUHLZMHSA-N. The full InChI is InChI=1S/C12H9BrN4O3/c1-17(2)12(18)20-16-9(6-14)11-15-8-4-3-7(13)5-10(8)19-11/h3-5H,1-2H3/b16-9+.
What are the key properties of [(E)-[(6-bromo-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate?
[(E)-[(6-bromo-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate has a molecular weight of 337.13 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(6-bromo-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate is sourced from PubChem (CID 166628157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).