2-formyl-6-nitrophenolate

C7H4NO4- — CID 4158950

IUPAC2-formyl-6-nitrophenolate
SMILESO=Cc1cccc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C7H5NO4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H/p-1
InChIKeyNUGOTBXFVWXVTE-UHFFFAOYSA-M
MW166.11 g/mol
LogP0.48
Rot. Bonds2

About 2-formyl-6-nitrophenolate

2-formyl-6-nitrophenolate (PubChem CID 4158950) has the molecular formula C7H4NO4- and a molecular weight of 166.11 g/mol. Its IUPAC name is 2-formyl-6-nitrophenolate.

Molecular Properties

Compound Name2-formyl-6-nitrophenolate
PubChem CID4158950
Molecular FormulaC7H4NO4-
Molecular Weight166.11 g/mol
Exact Mass166.01
IUPAC Name2-formyl-6-nitrophenolate
SMILESO=Cc1cccc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C7H5NO4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H/p-1
InChIKeyNUGOTBXFVWXVTE-UHFFFAOYSA-M
XLogP0.48
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.11
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

sodium 2-nitrobenzaldehyde
CID 23669302
ethane;2-nitrobenzaldehyde
CID 91029364
2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate
CID 7065148
ethanol;2-nitrobenzaldehyde
CID 175129011
formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde
CID 174961995
2-(2-fluoro-6-nitrophenoxy)benzaldehyde
CID 104831883
2-(4-methoxyphenyl)-3-nitrobenzaldehyde
CID 174417742
2-nitro-3-sulfanylbenzaldehyde
CID 89138757
3-nitronaphthalene-2-carbaldehyde
CID 12069028
propan-2-yl 2-formyl-6-nitrobenzoate
CID 133062231
2-chlorobenzaldehyde;2-nitrobenzonitrile
CID 87358266
2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde
CID 139661430

Frequently Asked Questions

What is the IUPAC name of 2-formyl-6-nitrophenolate?
The IUPAC name of 2-formyl-6-nitrophenolate (CID 4158950) is 2-formyl-6-nitrophenolate.
What is the SMILES notation for 2-formyl-6-nitrophenolate?
The canonical SMILES for 2-formyl-6-nitrophenolate is O=Cc1cccc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-formyl-6-nitrophenolate?
The InChIKey is NUGOTBXFVWXVTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H/p-1.
What are the key properties of 2-formyl-6-nitrophenolate?
2-formyl-6-nitrophenolate has a molecular weight of 166.11 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-6-nitrophenolate is sourced from PubChem (CID 4158950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).