3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide

C17H12F3N3O4 — CID 9333456

IUPAC3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12F3N3O4/c18-17(19,20)13-7-4-11(5-8-13)6-9-15(24)21-22-16(25)12-2-1-3-14(10-12)23(26)27/h1-10H,(H,21,24)(H,22,25)/b9-6+
InChIKeyOKLYQEDKSOOHAR-RMKNXTFCSA-N
MW379.29 g/mol
LogP3.09
Rot. Bonds4

About 3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide

3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide (PubChem CID 9333456) has the molecular formula C17H12F3N3O4 and a molecular weight of 379.29 g/mol. Its IUPAC name is 3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide.

Molecular Properties

Compound Name3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide
PubChem CID9333456
Molecular FormulaC17H12F3N3O4
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12F3N3O4/c18-17(19,20)13-7-4-11(5-8-13)6-9-15(24)21-22-16(25)12-2-1-3-14(10-12)23(26)27/h1-10H,(H,21,24)(H,22,25)/b9-6+
InChIKeyOKLYQEDKSOOHAR-RMKNXTFCSA-N
XLogP3.09
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
CID 3738377
N'-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 9033820
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 8713168
N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide
CID 55510645
N'-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 26534157
N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 6133004
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
3-nitro-N'-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 8867207
N'-(3-naphthalen-1-ylprop-2-enoyl)-3-nitrobenzohydrazide
CID 5191128
3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 30485890
N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide
CID 47101061
N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-4-phenylbenzohydrazide
CID 26253538

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide?
The IUPAC name of 3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide (CID 9333456) is 3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide.
What is the SMILES notation for 3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide?
The canonical SMILES for 3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide?
The InChIKey is OKLYQEDKSOOHAR-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H12F3N3O4/c18-17(19,20)13-7-4-11(5-8-13)6-9-15(24)21-22-16(25)12-2-1-3-14(10-12)23(26)27/h1-10H,(H,21,24)(H,22,25)/b9-6+.
What are the key properties of 3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide?
3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide has a molecular weight of 379.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide is sourced from PubChem (CID 9333456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).