2-(4-nitrobenzoyl)terephthalate

C15H7NO7-2 — CID 4534019

IUPAC2-(4-nitrobenzoyl)terephthalate
SMILESO=C([O-])c1ccc(C(=O)[O-])c(C(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H9NO7/c17-13(8-1-4-10(5-2-8)16(22)23)12-7-9(14(18)19)3-6-11(12)15(20)21/h1-7H,(H,18,19)(H,20,21)/p-2
InChIKeyCSBZBOBYFXLIGH-UHFFFAOYSA-L
MW313.22 g/mol
LogP-0.45
Rot. Bonds5

About 2-(4-nitrobenzoyl)terephthalate

2-(4-nitrobenzoyl)terephthalate (PubChem CID 4534019) has the molecular formula C15H7NO7-2 and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-(4-nitrobenzoyl)terephthalate.

Molecular Properties

Compound Name2-(4-nitrobenzoyl)terephthalate
PubChem CID4534019
Molecular FormulaC15H7NO7-2
Molecular Weight313.22 g/mol
Exact Mass313.02
IUPAC Name2-(4-nitrobenzoyl)terephthalate
SMILESO=C([O-])c1ccc(C(=O)[O-])c(C(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H9NO7/c17-13(8-1-4-10(5-2-8)16(22)23)12-7-9(14(18)19)3-6-11(12)15(20)21/h1-7H,(H,18,19)(H,20,21)/p-2
InChIKeyCSBZBOBYFXLIGH-UHFFFAOYSA-L
XLogP-0.45
TPSA140.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-nitrobenzoyl)benzoate
CID 6943506
4-nitrobenzoate;vanadium
CID 172712620
4-(3-nitrobenzoyl)phthalate
CID 4097482
benzene;benzene-1,2,4-tricarboxylate
CID 19097982
(2-bromo-4-chlorophenyl)-(4-nitrophenyl)methanone
CID 68537792
dipotassium;4-(4-fluorobenzoyl)benzene-1,3-dicarboxylate
CID 101195591
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
2-hydroxy-5-(4-nitrobenzoyl)benzoic acid
CID 151278706
2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one
CID 137253741
(2-hydroxy-4-methoxyphenyl)-(4-nitrophenyl)methanone
CID 14241911
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate
CID 22133701

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrobenzoyl)terephthalate?
The IUPAC name of 2-(4-nitrobenzoyl)terephthalate (CID 4534019) is 2-(4-nitrobenzoyl)terephthalate.
What is the SMILES notation for 2-(4-nitrobenzoyl)terephthalate?
The canonical SMILES for 2-(4-nitrobenzoyl)terephthalate is O=C([O-])c1ccc(C(=O)[O-])c(C(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-(4-nitrobenzoyl)terephthalate?
The InChIKey is CSBZBOBYFXLIGH-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H9NO7/c17-13(8-1-4-10(5-2-8)16(22)23)12-7-9(14(18)19)3-6-11(12)15(20)21/h1-7H,(H,18,19)(H,20,21)/p-2.
What are the key properties of 2-(4-nitrobenzoyl)terephthalate?
2-(4-nitrobenzoyl)terephthalate has a molecular weight of 313.22 g/mol, XLogP of -0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrobenzoyl)terephthalate is sourced from PubChem (CID 4534019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).