3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid

C14H10N2O6 — CID 88838656

IUPAC3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O6/c17-14(18)11-5-4-10(13(8-11)16(21)22)6-9-2-1-3-12(7-9)15(19)20/h1-5,7-8H,6H2,(H,17,18)
InChIKeyWVDXIAGBTSPQRQ-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.79
Rot. Bonds5

About 3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid

3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid (PubChem CID 88838656) has the molecular formula C14H10N2O6 and a molecular weight of 302.24 g/mol. Its IUPAC name is 3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid
PubChem CID88838656
Molecular FormulaC14H10N2O6
Molecular Weight302.24 g/mol
Exact Mass302.05
IUPAC Name3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O6/c17-14(18)11-5-4-10(13(8-11)16(21)22)6-9-2-1-3-12(7-9)15(19)20/h1-5,7-8H,6H2,(H,17,18)
InChIKeyWVDXIAGBTSPQRQ-UHFFFAOYSA-N
XLogP2.79
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.79
H-Bond Donors ≤ 51
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

3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid
CID 58156902
3-nitro-4-(sulfomethyl)benzoic acid
CID 150507299
4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid
CID 70140909
sodium 2-(3-nitrophenyl)acetate
CID 20571503
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
4-(methylperoxymethyl)-3-nitrobenzoic acid
CID 89046759
2-[2-(3-nitrophenyl)ethyl]benzoic acid
CID 16640728
2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid
CID 159218674
2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid
CID 71231546
3-nitro-4-pentylbenzoic acid
CID 70306199

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid?
The IUPAC name of 3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid (CID 88838656) is 3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid.
What is the SMILES notation for 3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid?
The canonical SMILES for 3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid is O=C(O)c1ccc(Cc2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid?
The InChIKey is WVDXIAGBTSPQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O6/c17-14(18)11-5-4-10(13(8-11)16(21)22)6-9-2-1-3-12(7-9)15(19)20/h1-5,7-8H,6H2,(H,17,18).
What are the key properties of 3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid?
3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid has a molecular weight of 302.24 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid is sourced from PubChem (CID 88838656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).