2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid

C14H11NO6 — CID 102343962

IUPAC2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid
SMILESCOc1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)O)c(O)c1
InChIInChI=1S/C14H11NO6/c1-21-9-3-5-11(13(16)7-9)10-4-2-8(15(19)20)6-12(10)14(17)18/h2-7,16H,1H3,(H,17,18)
InChIKeyRTPUPVRRYWYFJW-UHFFFAOYSA-N
MW289.24 g/mol
LogP2.67
Rot. Bonds4

About 2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid

2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid (PubChem CID 102343962) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid
PubChem CID102343962
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid
SMILESCOc1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)O)c(O)c1
InChIInChI=1S/C14H11NO6/c1-21-9-3-5-11(13(16)7-9)10-4-2-8(15(19)20)6-12(10)14(17)18/h2-7,16H,1H3,(H,17,18)
InChIKeyRTPUPVRRYWYFJW-UHFFFAOYSA-N
XLogP2.67
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid
CID 53227505
2-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid
CID 23433489
(2-hydroxy-4-methoxyphenyl)-(4-nitrophenyl)methanone
CID 14241911
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate
CID 22133701
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
5-methoxy-2-(2-methyl-5-nitroanilino)benzoic acid
CID 18505064
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
2-chloro-N-(2-hydroxy-5-methoxyphenyl)-5-nitrobenzamide
CID 165355321
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
CID 151360261
bis(4-nitrophthalic acid);zirconium
CID 5176883

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid?
The IUPAC name of 2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid (CID 102343962) is 2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid?
The canonical SMILES for 2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid is COc1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)O)c(O)c1.
What is the InChIKey of 2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid?
The InChIKey is RTPUPVRRYWYFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6/c1-21-9-3-5-11(13(16)7-9)10-4-2-8(15(19)20)6-12(10)14(17)18/h2-7,16H,1H3,(H,17,18).
What are the key properties of 2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid?
2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid has a molecular weight of 289.24 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid is sourced from PubChem (CID 102343962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).