[2,4-dinitro-6-(trifluoromethyl)phenyl] (Z)-3-(ethylcarbamoylamino)but-2-enimidate

C14H14F3N5O6 — CID 173475197

IUPAC[2,4-dinitro-6-(trifluoromethyl)phenyl] (Z)-3-(ethylcarbamoylamino)but-2-enimidate
SMILES[H]/N=C(\C=C(\C)NC(=O)NCC)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C14H14F3N5O6/c1-3-19-13(23)20-7(2)4-11(18)28-12-9(14(15,16)17)5-8(21(24)25)6-10(12)22(26)27/h4-6,18H,3H2,1-2H3,(H2,19,20,23)/b7-4-,18-11+
InChIKeyKIWIESKXNZZBLY-GBEFZSMMSA-N
MW405.29 g/mol
LogP3.10
Rot. Bonds6

About [2,4-dinitro-6-(trifluoromethyl)phenyl] (Z)-3-(ethylcarbamoylamino)but-2-enimidate

[2,4-dinitro-6-(trifluoromethyl)phenyl] (Z)-3-(ethylcarbamoylamino)but-2-enimidate (PubChem CID 173475197) has the molecular formula C14H14F3N5O6 and a molecular weight of 405.29 g/mol. Its IUPAC name is [2,4-dinitro-6-(trifluoromethyl)phenyl] (Z)-3-(ethylcarbamoylamino)but-2-enimidate.

Molecular Properties

Compound Name[2,4-dinitro-6-(trifluoromethyl)phenyl] (Z)-3-(ethylcarbamoylamino)but-2-enimidate
PubChem CID173475197
Molecular FormulaC14H14F3N5O6
Molecular Weight405.29 g/mol
Exact Mass405.09
IUPAC Name[2,4-dinitro-6-(trifluoromethyl)phenyl] (Z)-3-(ethylcarbamoylamino)but-2-enimidate
SMILES[H]/N=C(\C=C(\C)NC(=O)NCC)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C14H14F3N5O6/c1-3-19-13(23)20-7(2)4-11(18)28-12-9(14(15,16)17)5-8(21(24)25)6-10(12)22(26)27/h4-6,18H,3H2,1-2H3,(H2,19,20,23)/b7-4-,18-11+
InChIKeyKIWIESKXNZZBLY-GBEFZSMMSA-N
XLogP3.10
TPSA160.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [2,4-dinitro-6-(trifluoromethyl)phenyl] (Z)-3-(ethylcarbamoylamino)but-2-enimidate?
The IUPAC name of [2,4-dinitro-6-(trifluoromethyl)phenyl] (Z)-3-(ethylcarbamoylamino)but-2-enimidate (CID 173475197) is [2,4-dinitro-6-(trifluoromethyl)phenyl] (Z)-3-(ethylcarbamoylamino)but-2-enimidate.
What is the SMILES notation for [2,4-dinitro-6-(trifluoromethyl)phenyl] (Z)-3-(ethylcarbamoylamino)but-2-enimidate?
The canonical SMILES for [2,4-dinitro-6-(trifluoromethyl)phenyl] (Z)-3-(ethylcarbamoylamino)but-2-enimidate is [H]/N=C(\C=C(\C)NC(=O)NCC)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [2,4-dinitro-6-(trifluoromethyl)phenyl] (Z)-3-(ethylcarbamoylamino)but-2-enimidate?
The InChIKey is KIWIESKXNZZBLY-GBEFZSMMSA-N. The full InChI is InChI=1S/C14H14F3N5O6/c1-3-19-13(23)20-7(2)4-11(18)28-12-9(14(15,16)17)5-8(21(24)25)6-10(12)22(26)27/h4-6,18H,3H2,1-2H3,(H2,19,20,23)/b7-4-,18-11+.
What are the key properties of [2,4-dinitro-6-(trifluoromethyl)phenyl] (Z)-3-(ethylcarbamoylamino)but-2-enimidate?
[2,4-dinitro-6-(trifluoromethyl)phenyl] (Z)-3-(ethylcarbamoylamino)but-2-enimidate has a molecular weight of 405.29 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dinitro-6-(trifluoromethyl)phenyl] (Z)-3-(ethylcarbamoylamino)but-2-enimidate is sourced from PubChem (CID 173475197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).