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

C12H9FN4O3 — CID 166626217

IUPAC[(E)-[cyano-(6-fluoro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O/N=C(\C#N)c1nc2ccc(F)cc2o1
InChIInChI=1S/C12H9FN4O3/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+
InChIKeyZKSQHIQVZZAYKP-CXUHLZMHSA-N
MW276.23 g/mol
LogP1.89
Rot. Bonds2

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

[(E)-[cyano-(6-fluoro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate (PubChem CID 166626217) has the molecular formula C12H9FN4O3 and a molecular weight of 276.23 g/mol. Its IUPAC name is [(E)-[cyano-(6-fluoro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E)-[cyano-(6-fluoro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate
PubChem CID166626217
Molecular FormulaC12H9FN4O3
Molecular Weight276.23 g/mol
Exact Mass276.07
IUPAC Name[(E)-[cyano-(6-fluoro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O/N=C(\C#N)c1nc2ccc(F)cc2o1
InChIInChI=1S/C12H9FN4O3/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+
InChIKeyZKSQHIQVZZAYKP-CXUHLZMHSA-N
XLogP1.89
TPSA91.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 51.89
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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Related Compounds

2-Methylbenzoxazole
CID 7225
2,5-Dimethylbenzoxazole
CID 21884
3,3'-Diethyloxacarbocyanine iodide
CID 6538326
3,3'-Diethyloxadicarbocyanine iodide
CID 5702692
L 696040
CID 131887
Benzoxazolium, 3-ethyl-2-methyl-, iodide (1:1)
CID 21331
Benzoxazole, 2-ethyl-
CID 23239
1,3-Benzoxazole-2-carbonitrile
CID 11147793
2(1H)-Pyridinone, 5-ethyl-3-(((4-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454408
2(1H)-Pyridinone, 5-ethyl-3-(((7-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454411
3-[(4,7-difluoro-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one
CID 454413
3-(1,3-benzoxazol-2-ylmethylamino)-6-methyl-5-methylsulfanyl-1H-pyridin-2-one
CID 454432

Frequently Asked Questions

What is the IUPAC name of [(E)-[cyano-(6-fluoro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate?
The IUPAC name of [(E)-[cyano-(6-fluoro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate (CID 166626217) is [(E)-[cyano-(6-fluoro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate.
What is the SMILES notation for [(E)-[cyano-(6-fluoro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate?
The canonical SMILES for [(E)-[cyano-(6-fluoro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate is CN(C)C(=O)O/N=C(\C#N)c1nc2ccc(F)cc2o1.
What is the InChIKey of [(E)-[cyano-(6-fluoro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate?
The InChIKey is ZKSQHIQVZZAYKP-CXUHLZMHSA-N. The full InChI is InChI=1S/C12H9FN4O3/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)-[cyano-(6-fluoro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate?
[(E)-[cyano-(6-fluoro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate has a molecular weight of 276.23 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[cyano-(6-fluoro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate is sourced from PubChem (CID 166626217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).