5-nitro-3-[(2Z,6E)-7-(trifluoromethyl)nona-2,6,8-trienyl]-2H-indazole

C17H16F3N3O2 — CID 142208914

IUPAC5-nitro-3-[(2Z,6E)-7-(trifluoromethyl)nona-2,6,8-trienyl]-2H-indazole
SMILESC=C/C(=C\CC/C=C\Cc1[nH]nc2ccc([N+](=O)[O-])cc12)C(F)(F)F
InChIInChI=1S/C17H16F3N3O2/c1-2-12(17(18,19)20)7-5-3-4-6-8-15-14-11-13(23(24)25)9-10-16(14)22-21-15/h2,4,6-7,9-11H,1,3,5,8H2,(H,21,22)/b6-4-,12-7+
InChIKeyXMQZNOIXOXCDQX-YZUXJHQHSA-N
MW351.33 g/mol
LogP5.02
Rot. Bonds7

About 5-nitro-3-[(2Z,6E)-7-(trifluoromethyl)nona-2,6,8-trienyl]-2H-indazole

5-nitro-3-[(2Z,6E)-7-(trifluoromethyl)nona-2,6,8-trienyl]-2H-indazole (PubChem CID 142208914) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 5-nitro-3-[(2Z,6E)-7-(trifluoromethyl)nona-2,6,8-trienyl]-2H-indazole.

Molecular Properties

Compound Name5-nitro-3-[(2Z,6E)-7-(trifluoromethyl)nona-2,6,8-trienyl]-2H-indazole
PubChem CID142208914
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name5-nitro-3-[(2Z,6E)-7-(trifluoromethyl)nona-2,6,8-trienyl]-2H-indazole
SMILESC=C/C(=C\CC/C=C\Cc1[nH]nc2ccc([N+](=O)[O-])cc12)C(F)(F)F
InChIInChI=1S/C17H16F3N3O2/c1-2-12(17(18,19)20)7-5-3-4-6-8-15-14-11-13(23(24)25)9-10-16(14)22-21-15/h2,4,6-7,9-11H,1,3,5,8H2,(H,21,22)/b6-4-,12-7+
InChIKeyXMQZNOIXOXCDQX-YZUXJHQHSA-N
XLogP5.02
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.33
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol
CID 169455971
N-methyl-3-(5-nitro-2H-indazol-3-yl)prop-2-en-1-amine
CID 169474370
methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate
CID 169479593
1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol
CID 171874935
3-bromo-2H-indazol-5-amine;3-bromo-5-nitro-2H-indazole
CID 159473762
4-(5-nitro-2H-indazol-3-yl)but-3-ynamide
CID 170473867
sodium;3-chloro-6-nitro-2H-indazole;hydride
CID 174516913
3,8-dinitro-11,12-dihydroindolo[2,3-a]carbazole
CID 11653124
3-(3-chloroprop-1-enyl)-6-nitro-1H-indazole
CID 169478390
(4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 21472403
5-nitro-3-[[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]-2H-indazole
CID 171680716
4-nitro-2-(2H-tetrazol-5-yliminomethyl)phenol
CID 135776103

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-[(2Z,6E)-7-(trifluoromethyl)nona-2,6,8-trienyl]-2H-indazole?
The IUPAC name of 5-nitro-3-[(2Z,6E)-7-(trifluoromethyl)nona-2,6,8-trienyl]-2H-indazole (CID 142208914) is 5-nitro-3-[(2Z,6E)-7-(trifluoromethyl)nona-2,6,8-trienyl]-2H-indazole.
What is the SMILES notation for 5-nitro-3-[(2Z,6E)-7-(trifluoromethyl)nona-2,6,8-trienyl]-2H-indazole?
The canonical SMILES for 5-nitro-3-[(2Z,6E)-7-(trifluoromethyl)nona-2,6,8-trienyl]-2H-indazole is C=C/C(=C\CC/C=C\Cc1[nH]nc2ccc([N+](=O)[O-])cc12)C(F)(F)F.
What is the InChIKey of 5-nitro-3-[(2Z,6E)-7-(trifluoromethyl)nona-2,6,8-trienyl]-2H-indazole?
The InChIKey is XMQZNOIXOXCDQX-YZUXJHQHSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-2-12(17(18,19)20)7-5-3-4-6-8-15-14-11-13(23(24)25)9-10-16(14)22-21-15/h2,4,6-7,9-11H,1,3,5,8H2,(H,21,22)/b6-4-,12-7+.
What are the key properties of 5-nitro-3-[(2Z,6E)-7-(trifluoromethyl)nona-2,6,8-trienyl]-2H-indazole?
5-nitro-3-[(2Z,6E)-7-(trifluoromethyl)nona-2,6,8-trienyl]-2H-indazole has a molecular weight of 351.33 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-[(2Z,6E)-7-(trifluoromethyl)nona-2,6,8-trienyl]-2H-indazole is sourced from PubChem (CID 142208914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).