methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium

C8H6NO4Y- — CID 59695266

IUPACmethyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium
SMILESCOC(=O)c1c[c-]c([N+](=O)[O-])cc1.[Y]
InChIInChI=1S/C8H6NO4.Y/c1-13-8(10)6-2-4-7(5-3-6)9(11)12;/h2-4H,1H3;/q-1;
InChIKeyBUDACZGIAUVQFR-UHFFFAOYSA-N
MW269.05 g/mol
LogP1.18
Rot. Bonds2

About methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium

methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium (PubChem CID 59695266) has the molecular formula C8H6NO4Y- and a molecular weight of 269.05 g/mol. Its IUPAC name is methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium.

Molecular Properties

Compound Namemethyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium
PubChem CID59695266
Molecular FormulaC8H6NO4Y-
Molecular Weight269.05 g/mol
Exact Mass268.94
IUPAC Namemethyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium
SMILESCOC(=O)c1c[c-]c([N+](=O)[O-])cc1.[Y]
InChIInChI=1S/C8H6NO4.Y/c1-13-8(10)6-2-4-7(5-3-6)9(11)12;/h2-4H,1H3;/q-1;
InChIKeyBUDACZGIAUVQFR-UHFFFAOYSA-N
XLogP1.18
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.05
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-Fluoro-5-nitro-benzoic acid methyl ester
CID 66909150
methyl 4-fluoro-4-[(E)-2-nitroprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate
CID 70524176
Methyl 4-fluoro-4-(2-nitroprop-1-enyl)cyclohexa-1,5-diene-1-carboxylate
CID 70524178
[(1Z,3E,5Z)-1-fluoro-2-methoxycarbonylhepta-1,3,5-trien-4-yl]-methoxy-oxoazanium
CID 88588790
Methyl 2,4-difluoro-4-nitrocyclohexa-1,5-diene-1-carboxylate
CID 142618953
methyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate
CID 143293851
Methyl 4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylate
CID 152508607
Methyl 4-fluoro-5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 163949517
Lithium;magnesium;ethyl 3-nitrobenzene-4-ide-1-carboxylate;dichloride
CID 176422072
Methyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate
CID 85078912
Magnesium;ethyl 3-nitrobenzene-4-ide-1-carboxylate;chloride
CID 12169635
CID 58154837
CID 58154837

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium?
The IUPAC name of methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium (CID 59695266) is methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium.
What is the SMILES notation for methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium?
The canonical SMILES for methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium is COC(=O)c1c[c-]c([N+](=O)[O-])cc1.[Y].
What is the InChIKey of methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium?
The InChIKey is BUDACZGIAUVQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6NO4.Y/c1-13-8(10)6-2-4-7(5-3-6)9(11)12;/h2-4H,1H3;/q-1;.
What are the key properties of methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium?
methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium has a molecular weight of 269.05 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium is sourced from PubChem (CID 59695266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).