4-nitrophenolate

C6H4NO3- — CID 644235

IUPAC4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])cc1
InChIInChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H/p-1
InChIKeyBTJIUGUIPKRLHP-UHFFFAOYSA-M
MW138.10 g/mol
LogP0.67
Rot. Bonds1

About 4-nitrophenolate

4-nitrophenolate (PubChem CID 644235) has the molecular formula C6H4NO3- and a molecular weight of 138.10 g/mol. Its IUPAC name is 4-nitrophenolate.

Molecular Properties

Compound Name4-nitrophenolate
PubChem CID644235
Molecular FormulaC6H4NO3-
Molecular Weight138.10 g/mol
Exact Mass138.02
IUPAC Name4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])cc1
InChIInChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H/p-1
InChIKeyBTJIUGUIPKRLHP-UHFFFAOYSA-M
XLogP0.67
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.10
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-nitrophenolate?
The IUPAC name of 4-nitrophenolate (CID 644235) is 4-nitrophenolate.
What is the SMILES notation for 4-nitrophenolate?
The canonical SMILES for 4-nitrophenolate is O=[N+]([O-])c1ccc([O-])cc1.
What is the InChIKey of 4-nitrophenolate?
The InChIKey is BTJIUGUIPKRLHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H/p-1.
What are the key properties of 4-nitrophenolate?
4-nitrophenolate has a molecular weight of 138.10 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrophenolate is sourced from PubChem (CID 644235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).