4-(3-nitrobenzoyl)phthalate

C15H7NO7-2 — CID 4097482

IUPAC4-(3-nitrobenzoyl)phthalate
SMILESO=C(c1cccc([N+](=O)[O-])c1)c1ccc(C(=O)[O-])c(C(=O)[O-])c1
InChIInChI=1S/C15H9NO7/c17-13(8-2-1-3-10(6-8)16(22)23)9-4-5-11(14(18)19)12(7-9)15(20)21/h1-7H,(H,18,19)(H,20,21)/p-2
InChIKeyNWOPWVYYUFJXKE-UHFFFAOYSA-L
MW313.22 g/mol
LogP-0.45
Rot. Bonds5

About 4-(3-nitrobenzoyl)phthalate

4-(3-nitrobenzoyl)phthalate (PubChem CID 4097482) has the molecular formula C15H7NO7-2 and a molecular weight of 313.22 g/mol. Its IUPAC name is 4-(3-nitrobenzoyl)phthalate.

Molecular Properties

Compound Name4-(3-nitrobenzoyl)phthalate
PubChem CID4097482
Molecular FormulaC15H7NO7-2
Molecular Weight313.22 g/mol
Exact Mass313.02
IUPAC Name4-(3-nitrobenzoyl)phthalate
SMILESO=C(c1cccc([N+](=O)[O-])c1)c1ccc(C(=O)[O-])c(C(=O)[O-])c1
InChIInChI=1S/C15H9NO7/c17-13(8-2-1-3-10(6-8)16(22)23)9-4-5-11(14(18)19)12(7-9)15(20)21/h1-7H,(H,18,19)(H,20,21)/p-2
InChIKeyNWOPWVYYUFJXKE-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-(3-nitrobenzoyl)benzoic acid
CID 803392
(3,4-dinitrophenyl)-(3-nitrophenyl)methanone
CID 3092902
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858
2-(4-nitrobenzoyl)terephthalate
CID 4534019
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
[6-(3-nitrobenzoyl)-2-pyridinyl]-(3-nitrophenyl)methanone
CID 86047194
2-(3-nitrobenzoyl)benzoyl chloride
CID 86186966
3-nitrobenzoyl iodide
CID 87511250
benzene;benzene-1,2,4-tricarboxylate
CID 19097982
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
(3-fluorophenyl)-(4-nitrophenyl)methanone
CID 24722816
1-(3-nitrophenyl)ethenol
CID 12600881

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrobenzoyl)phthalate?
The IUPAC name of 4-(3-nitrobenzoyl)phthalate (CID 4097482) is 4-(3-nitrobenzoyl)phthalate.
What is the SMILES notation for 4-(3-nitrobenzoyl)phthalate?
The canonical SMILES for 4-(3-nitrobenzoyl)phthalate is O=C(c1cccc([N+](=O)[O-])c1)c1ccc(C(=O)[O-])c(C(=O)[O-])c1.
What is the InChIKey of 4-(3-nitrobenzoyl)phthalate?
The InChIKey is NWOPWVYYUFJXKE-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H9NO7/c17-13(8-2-1-3-10(6-8)16(22)23)9-4-5-11(14(18)19)12(7-9)15(20)21/h1-7H,(H,18,19)(H,20,21)/p-2.
What are the key properties of 4-(3-nitrobenzoyl)phthalate?
4-(3-nitrobenzoyl)phthalate 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 4-(3-nitrobenzoyl)phthalate is sourced from PubChem (CID 4097482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).