5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid

C15H11NO6 — CID 59058024

IUPAC5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Cc2ccc([N+](=O)[O-])cc2)cc(C(=O)O)c1
InChIInChI=1S/C15H11NO6/c17-14(18)11-6-10(7-12(8-11)15(19)20)5-9-1-3-13(4-2-9)16(21)22/h1-4,6-8H,5H2,(H,17,18)(H,19,20)
InChIKeyPRLQOCQUNGRWPP-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.58
Rot. Bonds5

About 5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid

5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid (PubChem CID 59058024) has the molecular formula C15H11NO6 and a molecular weight of 301.25 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid
PubChem CID59058024
Molecular FormulaC15H11NO6
Molecular Weight301.25 g/mol
Exact Mass301.06
IUPAC Name5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Cc2ccc([N+](=O)[O-])cc2)cc(C(=O)O)c1
InChIInChI=1S/C15H11NO6/c17-14(18)11-6-10(7-12(8-11)15(19)20)5-9-1-3-13(4-2-9)16(21)22/h1-4,6-8H,5H2,(H,17,18)(H,19,20)
InChIKeyPRLQOCQUNGRWPP-UHFFFAOYSA-N
XLogP2.58
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.58
H-Bond Donors ≤ 52
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-nitrophenyl)methyl]phenyl]methanol
CID 118428999
cesium;hydride;4-nitrobenzoic acid
CID 174438488
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357
4-nitrobenzoic acid;trimethylsilane
CID 175438853
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813
2-[(4-chlorophenyl)methyl]phenol;3,5-dinitrobenzoic acid
CID 71383594
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
4-nitrobenzoic acid;2,2,2-trifluoroethanol
CID 71404405
potassium 2-(4-nitrophenyl)acetate
CID 15261201
1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid
CID 82898260

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid (CID 59058024) is 5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(Cc2ccc([N+](=O)[O-])cc2)cc(C(=O)O)c1.
What is the InChIKey of 5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is PRLQOCQUNGRWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO6/c17-14(18)11-6-10(7-12(8-11)15(19)20)5-9-1-3-13(4-2-9)16(21)22/h1-4,6-8H,5H2,(H,17,18)(H,19,20).
What are the key properties of 5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid?
5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 301.25 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59058024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).