4-nitrobenzene-5-ide-1-carbonitrile;yttrium

C7H3N2O2Y- — CID 58095472

IUPAC4-nitrobenzene-5-ide-1-carbonitrile;yttrium
SMILESN#Cc1c[c-]c([N+](=O)[O-])cc1.[Y]
InChIInChI=1S/C7H3N2O2.Y/c8-5-6-1-3-7(4-2-6)9(10)11;/h1-3H;/q-1;
InChIKeyKMBWMUMEMUHMFF-UHFFFAOYSA-N
MW236.02 g/mol
LogP1.26
Rot. Bonds1

About 4-nitrobenzene-5-ide-1-carbonitrile;yttrium

4-nitrobenzene-5-ide-1-carbonitrile;yttrium (PubChem CID 58095472) has the molecular formula C7H3N2O2Y- and a molecular weight of 236.02 g/mol. Its IUPAC name is 4-nitrobenzene-5-ide-1-carbonitrile;yttrium.

Molecular Properties

Compound Name4-nitrobenzene-5-ide-1-carbonitrile;yttrium
PubChem CID58095472
Molecular FormulaC7H3N2O2Y-
Molecular Weight236.02 g/mol
Exact Mass235.93
IUPAC Name4-nitrobenzene-5-ide-1-carbonitrile;yttrium
SMILESN#Cc1c[c-]c([N+](=O)[O-])cc1.[Y]
InChIInChI=1S/C7H3N2O2.Y/c8-5-6-1-3-7(4-2-6)9(10)11;/h1-3H;/q-1;
InChIKeyKMBWMUMEMUHMFF-UHFFFAOYSA-N
XLogP1.26
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.02
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 63088067
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile
CID 91878194
3-amino-4-nitrobenzonitrile
CID 11491982
4-amino-3-nitrobenzonitrile
CID 595901
3,5-dinitrobenzonitrile
CID 20062
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile
CID 169489135
3-nitro-4-pyridin-4-ylsulfanylbenzonitrile
CID 122134137
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558

Frequently Asked Questions

What is the IUPAC name of 4-nitrobenzene-5-ide-1-carbonitrile;yttrium?
The IUPAC name of 4-nitrobenzene-5-ide-1-carbonitrile;yttrium (CID 58095472) is 4-nitrobenzene-5-ide-1-carbonitrile;yttrium.
What is the SMILES notation for 4-nitrobenzene-5-ide-1-carbonitrile;yttrium?
The canonical SMILES for 4-nitrobenzene-5-ide-1-carbonitrile;yttrium is N#Cc1c[c-]c([N+](=O)[O-])cc1.[Y].
What is the InChIKey of 4-nitrobenzene-5-ide-1-carbonitrile;yttrium?
The InChIKey is KMBWMUMEMUHMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N2O2.Y/c8-5-6-1-3-7(4-2-6)9(10)11;/h1-3H;/q-1;.
What are the key properties of 4-nitrobenzene-5-ide-1-carbonitrile;yttrium?
4-nitrobenzene-5-ide-1-carbonitrile;yttrium has a molecular weight of 236.02 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrobenzene-5-ide-1-carbonitrile;yttrium is sourced from PubChem (CID 58095472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).