[[2-nitro-3-(trifluoromethyl)phenyl]methylideneamino]urea

C9H7F3N4O3 — CID 168533996

IUPAC[[2-nitro-3-(trifluoromethyl)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N4O3/c10-9(11,12)6-3-1-2-5(7(6)16(18)19)4-14-15-8(13)17/h1-4H,(H3,13,15,17)
InChIKeyMBYIAXZSWSNYNH-UHFFFAOYSA-N
MW276.17 g/mol
LogP1.62
Rot. Bonds3

About [[2-nitro-3-(trifluoromethyl)phenyl]methylideneamino]urea

[[2-nitro-3-(trifluoromethyl)phenyl]methylideneamino]urea (PubChem CID 168533996) has the molecular formula C9H7F3N4O3 and a molecular weight of 276.17 g/mol. Its IUPAC name is [[2-nitro-3-(trifluoromethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[2-nitro-3-(trifluoromethyl)phenyl]methylideneamino]urea
PubChem CID168533996
Molecular FormulaC9H7F3N4O3
Molecular Weight276.17 g/mol
Exact Mass276.05
IUPAC Name[[2-nitro-3-(trifluoromethyl)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N4O3/c10-9(11,12)6-3-1-2-5(7(6)16(18)19)4-14-15-8(13)17/h1-4H,(H3,13,15,17)
InChIKeyMBYIAXZSWSNYNH-UHFFFAOYSA-N
XLogP1.62
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
[(2-iodo-3-nitrophenyl)methylideneamino]urea
CID 168533662
[[3-(trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea
CID 168533644
[[2-[(carbamoylhydrazinylidene)methyl]phenyl]methylideneamino]urea
CID 91157967
[(E)-(2,3-difluorophenyl)methylideneamino]urea
CID 10012988
[[2-[3-(trifluoromethyl)phenyl]phenyl]methylideneamino]urea
CID 168532329
[(Z)-(2-hydroxyphenyl)methylideneamino]urea
CID 135741564
2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 131870239
2-hydroxy-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 71966857
[(E)-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea
CID 126206866
3-nitro-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 6294934

Frequently Asked Questions

What is the IUPAC name of [[2-nitro-3-(trifluoromethyl)phenyl]methylideneamino]urea?
The IUPAC name of [[2-nitro-3-(trifluoromethyl)phenyl]methylideneamino]urea (CID 168533996) is [[2-nitro-3-(trifluoromethyl)phenyl]methylideneamino]urea.
What is the SMILES notation for [[2-nitro-3-(trifluoromethyl)phenyl]methylideneamino]urea?
The canonical SMILES for [[2-nitro-3-(trifluoromethyl)phenyl]methylideneamino]urea is NC(=O)NN=Cc1cccc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of [[2-nitro-3-(trifluoromethyl)phenyl]methylideneamino]urea?
The InChIKey is MBYIAXZSWSNYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O3/c10-9(11,12)6-3-1-2-5(7(6)16(18)19)4-14-15-8(13)17/h1-4H,(H3,13,15,17).
What are the key properties of [[2-nitro-3-(trifluoromethyl)phenyl]methylideneamino]urea?
[[2-nitro-3-(trifluoromethyl)phenyl]methylideneamino]urea has a molecular weight of 276.17 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-nitro-3-(trifluoromethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 168533996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).