3-(4-carboxylatophenyl)-5-nitrobenzoate

C14H7NO6-2 — CID 86307666

IUPAC3-(4-carboxylatophenyl)-5-nitrobenzoate
SMILESO=C([O-])c1ccc(-c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H9NO6/c16-13(17)9-3-1-8(2-4-9)10-5-11(14(18)19)7-12(6-10)15(20)21/h1-7H,(H,16,17)(H,18,19)/p-2
InChIKeyIMMMKRJSBMQYKG-UHFFFAOYSA-L
MW285.21 g/mol
LogP-0.01
Rot. Bonds4

About 3-(4-carboxylatophenyl)-5-nitrobenzoate

3-(4-carboxylatophenyl)-5-nitrobenzoate (PubChem CID 86307666) has the molecular formula C14H7NO6-2 and a molecular weight of 285.21 g/mol. Its IUPAC name is 3-(4-carboxylatophenyl)-5-nitrobenzoate.

Molecular Properties

Compound Name3-(4-carboxylatophenyl)-5-nitrobenzoate
PubChem CID86307666
Molecular FormulaC14H7NO6-2
Molecular Weight285.21 g/mol
Exact Mass285.03
IUPAC Name3-(4-carboxylatophenyl)-5-nitrobenzoate
SMILESO=C([O-])c1ccc(-c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H9NO6/c16-13(17)9-3-1-8(2-4-9)10-5-11(14(18)19)7-12(6-10)15(20)21/h1-7H,(H,16,17)(H,18,19)/p-2
InChIKeyIMMMKRJSBMQYKG-UHFFFAOYSA-L
XLogP-0.01
TPSA123.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

cadmium(2+);5-nitrobenzene-1,3-dicarboxylate
CID 175010901
3-(4-acetylphenyl)-5-nitrobenzoic acid
CID 53226058
3-(4-hydroxyphenyl)-5-nitrobenzoic acid
CID 53225002
4-nitrobenzoate;vanadium
CID 172712620
3-(4-methoxyphenyl)-5-nitrobenzoic acid
CID 53225450
4-(4-nitrobenzoyl)benzoate
CID 6943506
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
3-nitro-5-(4-propylphenyl)benzoic acid
CID 115512454
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
bis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium)
CID 139176745
3-(3-hydroxyphenyl)-5-nitrobenzoic acid
CID 53224979

Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxylatophenyl)-5-nitrobenzoate?
The IUPAC name of 3-(4-carboxylatophenyl)-5-nitrobenzoate (CID 86307666) is 3-(4-carboxylatophenyl)-5-nitrobenzoate.
What is the SMILES notation for 3-(4-carboxylatophenyl)-5-nitrobenzoate?
The canonical SMILES for 3-(4-carboxylatophenyl)-5-nitrobenzoate is O=C([O-])c1ccc(-c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-carboxylatophenyl)-5-nitrobenzoate?
The InChIKey is IMMMKRJSBMQYKG-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H9NO6/c16-13(17)9-3-1-8(2-4-9)10-5-11(14(18)19)7-12(6-10)15(20)21/h1-7H,(H,16,17)(H,18,19)/p-2.
What are the key properties of 3-(4-carboxylatophenyl)-5-nitrobenzoate?
3-(4-carboxylatophenyl)-5-nitrobenzoate has a molecular weight of 285.21 g/mol, XLogP of -0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxylatophenyl)-5-nitrobenzoate is sourced from PubChem (CID 86307666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).