2-carboxy-4-nitrophenolate

C7H4NO5- — CID 54726365

IUPAC2-carboxy-4-nitrophenolate
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1
InChIKeyPPDRLQLKHRZIJC-UHFFFAOYSA-M
MW182.11 g/mol
LogP0.37
Rot. Bonds2

About 2-carboxy-4-nitrophenolate

2-carboxy-4-nitrophenolate (PubChem CID 54726365) has the molecular formula C7H4NO5- and a molecular weight of 182.11 g/mol. Its IUPAC name is 2-carboxy-4-nitrophenolate.

Molecular Properties

Compound Name2-carboxy-4-nitrophenolate
PubChem CID54726365
Molecular FormulaC7H4NO5-
Molecular Weight182.11 g/mol
Exact Mass182.01
IUPAC Name2-carboxy-4-nitrophenolate
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1
InChIKeyPPDRLQLKHRZIJC-UHFFFAOYSA-M
XLogP0.37
TPSA103.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.11
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-carboxy-4-nitrophenolate?
The IUPAC name of 2-carboxy-4-nitrophenolate (CID 54726365) is 2-carboxy-4-nitrophenolate.
What is the SMILES notation for 2-carboxy-4-nitrophenolate?
The canonical SMILES for 2-carboxy-4-nitrophenolate is O=C(O)c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-carboxy-4-nitrophenolate?
The InChIKey is PPDRLQLKHRZIJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1.
What are the key properties of 2-carboxy-4-nitrophenolate?
2-carboxy-4-nitrophenolate has a molecular weight of 182.11 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-nitrophenolate is sourced from PubChem (CID 54726365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).