4-(4-nitrobenzoyl)benzoic acid;trioxochromium

C14H9CrNO8 — CID 174849994

IUPAC4-(4-nitrobenzoyl)benzoic acid;trioxochromium
SMILESO=C(O)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1.O=[Cr](=O)=O
InChIInChI=1S/C14H9NO5.Cr.3O/c16-13(9-1-3-11(4-2-9)14(17)18)10-5-7-12(8-6-10)15(19)20;;;;/h1-8H,(H,17,18);;;;
InChIKeyJITFHUJXJCVBTR-UHFFFAOYSA-N
MW371.22 g/mol
LogP2.17
Rot. Bonds4

About 4-(4-nitrobenzoyl)benzoic acid;trioxochromium

4-(4-nitrobenzoyl)benzoic acid;trioxochromium (PubChem CID 174849994) has the molecular formula C14H9CrNO8 and a molecular weight of 371.22 g/mol. Its IUPAC name is 4-(4-nitrobenzoyl)benzoic acid;trioxochromium.

Molecular Properties

Compound Name4-(4-nitrobenzoyl)benzoic acid;trioxochromium
PubChem CID174849994
Molecular FormulaC14H9CrNO8
Molecular Weight371.22 g/mol
Exact Mass370.97
IUPAC Name4-(4-nitrobenzoyl)benzoic acid;trioxochromium
SMILESO=C(O)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1.O=[Cr](=O)=O
InChIInChI=1S/C14H9NO5.Cr.3O/c16-13(9-1-3-11(4-2-9)14(17)18)10-5-7-12(8-6-10)15(19)20;;;;/h1-8H,(H,17,18);;;;
InChIKeyJITFHUJXJCVBTR-UHFFFAOYSA-N
XLogP2.17
TPSA148.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
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

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CID 803392
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrobenzoyl)benzoic acid;trioxochromium?
The IUPAC name of 4-(4-nitrobenzoyl)benzoic acid;trioxochromium (CID 174849994) is 4-(4-nitrobenzoyl)benzoic acid;trioxochromium.
What is the SMILES notation for 4-(4-nitrobenzoyl)benzoic acid;trioxochromium?
The canonical SMILES for 4-(4-nitrobenzoyl)benzoic acid;trioxochromium is O=C(O)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1.O=[Cr](=O)=O.
What is the InChIKey of 4-(4-nitrobenzoyl)benzoic acid;trioxochromium?
The InChIKey is JITFHUJXJCVBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO5.Cr.3O/c16-13(9-1-3-11(4-2-9)14(17)18)10-5-7-12(8-6-10)15(19)20;;;;/h1-8H,(H,17,18);;;;.
What are the key properties of 4-(4-nitrobenzoyl)benzoic acid;trioxochromium?
4-(4-nitrobenzoyl)benzoic acid;trioxochromium has a molecular weight of 371.22 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrobenzoyl)benzoic acid;trioxochromium is sourced from PubChem (CID 174849994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).