4-(2-formylphenyl)-2-nitrobenzoic acid

C14H9NO5 — CID 53225128

IUPAC4-(2-formylphenyl)-2-nitrobenzoic acid
SMILESO=Cc1ccccc1-c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9NO5/c16-8-10-3-1-2-4-11(10)9-5-6-12(14(17)18)13(7-9)15(19)20/h1-8H,(H,17,18)
InChIKeyINASVAUQOXMVLK-UHFFFAOYSA-N
MW271.23 g/mol
LogP2.77
Rot. Bonds4

About 4-(2-formylphenyl)-2-nitrobenzoic acid

4-(2-formylphenyl)-2-nitrobenzoic acid (PubChem CID 53225128) has the molecular formula C14H9NO5 and a molecular weight of 271.23 g/mol. Its IUPAC name is 4-(2-formylphenyl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2-formylphenyl)-2-nitrobenzoic acid
PubChem CID53225128
Molecular FormulaC14H9NO5
Molecular Weight271.23 g/mol
Exact Mass271.05
IUPAC Name4-(2-formylphenyl)-2-nitrobenzoic acid
SMILESO=Cc1ccccc1-c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9NO5/c16-8-10-3-1-2-4-11(10)9-5-6-12(14(17)18)13(7-9)15(19)20/h1-8H,(H,17,18)
InChIKeyINASVAUQOXMVLK-UHFFFAOYSA-N
XLogP2.77
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 52.77
H-Bond Donors ≤ 51
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

4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
2-chloro-4-(2-nitrophenyl)benzoic acid
CID 70699639
2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde
CID 88507097
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid
CID 89373778
4-carboxy-3-nitrophenolate
CID 54708016
4-(3-aminophenyl)-2-nitrobenzoic acid
CID 53224928
benzene;2-nitrobenzoic acid
CID 19891435
4-(3-ethylphenyl)-2-nitrobenzoic acid
CID 166594103
2-nitro-4-(phenyldisulfanyl)benzoic acid
CID 90208374
4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid
CID 53228102
2-(5-chloro-2-nitrophenyl)benzaldehyde
CID 3014581

Frequently Asked Questions

What is the IUPAC name of 4-(2-formylphenyl)-2-nitrobenzoic acid?
The IUPAC name of 4-(2-formylphenyl)-2-nitrobenzoic acid (CID 53225128) is 4-(2-formylphenyl)-2-nitrobenzoic acid.
What is the SMILES notation for 4-(2-formylphenyl)-2-nitrobenzoic acid?
The canonical SMILES for 4-(2-formylphenyl)-2-nitrobenzoic acid is O=Cc1ccccc1-c1ccc(C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-formylphenyl)-2-nitrobenzoic acid?
The InChIKey is INASVAUQOXMVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO5/c16-8-10-3-1-2-4-11(10)9-5-6-12(14(17)18)13(7-9)15(19)20/h1-8H,(H,17,18).
What are the key properties of 4-(2-formylphenyl)-2-nitrobenzoic acid?
4-(2-formylphenyl)-2-nitrobenzoic acid has a molecular weight of 271.23 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formylphenyl)-2-nitrobenzoic acid is sourced from PubChem (CID 53225128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).