4-carboxy-3-nitrophenolate

C7H4NO5- — CID 54708016

IUPAC4-carboxy-3-nitrophenolate
SMILESO=C(O)c1ccc([O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H5NO5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)/p-1
InChIKeyFNDZIIJCKXGZJA-UHFFFAOYSA-M
MW182.11 g/mol
LogP0.37
Rot. Bonds2

About 4-carboxy-3-nitrophenolate

4-carboxy-3-nitrophenolate (PubChem CID 54708016) has the molecular formula C7H4NO5- and a molecular weight of 182.11 g/mol. Its IUPAC name is 4-carboxy-3-nitrophenolate.

Molecular Properties

Compound Name4-carboxy-3-nitrophenolate
PubChem CID54708016
Molecular FormulaC7H4NO5-
Molecular Weight182.11 g/mol
Exact Mass182.01
IUPAC Name4-carboxy-3-nitrophenolate
SMILESO=C(O)c1ccc([O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H5NO5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)/p-1
InChIKeyFNDZIIJCKXGZJA-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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Related Compounds

4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
copper;2-nitro-4-propan-2-ylbenzoic acid
CID 175716699
benzene;2-nitrobenzoic acid
CID 19891435
2-nitro-4-(phenyldisulfanyl)benzoic acid
CID 90208374
4-isocyanato-2-nitrobenzoic acid
CID 169352220
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
4-(2-formylphenyl)-2-nitrobenzoic acid
CID 53225128
4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid
CID 89373778
4-(3-aminophenyl)-2-nitrobenzoic acid
CID 53224928
4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid
CID 66514959

Frequently Asked Questions

What is the IUPAC name of 4-carboxy-3-nitrophenolate?
The IUPAC name of 4-carboxy-3-nitrophenolate (CID 54708016) is 4-carboxy-3-nitrophenolate.
What is the SMILES notation for 4-carboxy-3-nitrophenolate?
The canonical SMILES for 4-carboxy-3-nitrophenolate is O=C(O)c1ccc([O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-carboxy-3-nitrophenolate?
The InChIKey is FNDZIIJCKXGZJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)/p-1.
What are the key properties of 4-carboxy-3-nitrophenolate?
4-carboxy-3-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 4-carboxy-3-nitrophenolate is sourced from PubChem (CID 54708016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).