(Z)-3-[(2,4-dinitrophenyl)methylideneamino]-4,4,5,5,5-pentafluoropent-2-enenitrile

C12H5F5N4O4 — CID 102206781

IUPAC(Z)-3-[(2,4-dinitrophenyl)methylideneamino]-4,4,5,5,5-pentafluoropent-2-enenitrile
SMILESN#C/C=C(\N=C\c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5F5N4O4/c13-11(14,12(15,16)17)10(3-4-18)19-6-7-1-2-8(20(22)23)5-9(7)21(24)25/h1-3,5-6H/b10-3-,19-6+
InChIKeyPVDMHILNECMGPA-AGYDMZCQSA-N
MW364.19 g/mol
LogP3.53
Rot. Bonds5

About (Z)-3-[(2,4-dinitrophenyl)methylideneamino]-4,4,5,5,5-pentafluoropent-2-enenitrile

(Z)-3-[(2,4-dinitrophenyl)methylideneamino]-4,4,5,5,5-pentafluoropent-2-enenitrile (PubChem CID 102206781) has the molecular formula C12H5F5N4O4 and a molecular weight of 364.19 g/mol. Its IUPAC name is (Z)-3-[(2,4-dinitrophenyl)methylideneamino]-4,4,5,5,5-pentafluoropent-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[(2,4-dinitrophenyl)methylideneamino]-4,4,5,5,5-pentafluoropent-2-enenitrile
PubChem CID102206781
Molecular FormulaC12H5F5N4O4
Molecular Weight364.19 g/mol
Exact Mass364.02
IUPAC Name(Z)-3-[(2,4-dinitrophenyl)methylideneamino]-4,4,5,5,5-pentafluoropent-2-enenitrile
SMILESN#C/C=C(\N=C\c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5F5N4O4/c13-11(14,12(15,16)17)10(3-4-18)19-6-7-1-2-8(20(22)23)5-9(7)21(24)25/h1-3,5-6H/b10-3-,19-6+
InChIKeyPVDMHILNECMGPA-AGYDMZCQSA-N
XLogP3.53
TPSA122.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dinitrophenyl)-N-[(Z)-3,3,4,4,4-pentafluoro-1-phenylbut-1-en-2-yl]methanimine
CID 11154230
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
2-[(2,4-dinitrophenyl)methylideneamino]phenol
CID 102417808
2-[2-[(2,4-dinitrophenyl)methylidene]hydrazinyl]propanoate
CID 57371508
N-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline
CID 139085698
1-(2-bromoethenyl)-2,4-dinitrobenzene
CID 73297332
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135533486
N-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 2748511
2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline
CID 54929661
3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol
CID 104858610
(Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile
CID 2393525
(2E,4E)-5-(3-nitrophenyl)-3-(trifluoromethyl)penta-2,4-dienenitrile
CID 101225984

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2,4-dinitrophenyl)methylideneamino]-4,4,5,5,5-pentafluoropent-2-enenitrile?
The IUPAC name of (Z)-3-[(2,4-dinitrophenyl)methylideneamino]-4,4,5,5,5-pentafluoropent-2-enenitrile (CID 102206781) is (Z)-3-[(2,4-dinitrophenyl)methylideneamino]-4,4,5,5,5-pentafluoropent-2-enenitrile.
What is the SMILES notation for (Z)-3-[(2,4-dinitrophenyl)methylideneamino]-4,4,5,5,5-pentafluoropent-2-enenitrile?
The canonical SMILES for (Z)-3-[(2,4-dinitrophenyl)methylideneamino]-4,4,5,5,5-pentafluoropent-2-enenitrile is N#C/C=C(\N=C\c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)C(F)(F)F.
What is the InChIKey of (Z)-3-[(2,4-dinitrophenyl)methylideneamino]-4,4,5,5,5-pentafluoropent-2-enenitrile?
The InChIKey is PVDMHILNECMGPA-AGYDMZCQSA-N. The full InChI is InChI=1S/C12H5F5N4O4/c13-11(14,12(15,16)17)10(3-4-18)19-6-7-1-2-8(20(22)23)5-9(7)21(24)25/h1-3,5-6H/b10-3-,19-6+.
What are the key properties of (Z)-3-[(2,4-dinitrophenyl)methylideneamino]-4,4,5,5,5-pentafluoropent-2-enenitrile?
(Z)-3-[(2,4-dinitrophenyl)methylideneamino]-4,4,5,5,5-pentafluoropent-2-enenitrile has a molecular weight of 364.19 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2,4-dinitrophenyl)methylideneamino]-4,4,5,5,5-pentafluoropent-2-enenitrile is sourced from PubChem (CID 102206781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).