2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate

C14H6N2O8-2 — CID 22133701

IUPAC2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate
SMILESO=C([O-])c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1C(=O)[O-]
InChIInChI=1S/C14H8N2O8/c17-13(18)11-5-7(15(21)22)1-3-9(11)10-4-2-8(16(23)24)6-12(10)14(19)20/h1-6H,(H,17,18)(H,19,20)/p-2
InChIKeyCDYUHLLQUAYYHD-UHFFFAOYSA-L
MW330.21 g/mol
LogP-0.10
Rot. Bonds5

About 2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate

2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate (PubChem CID 22133701) has the molecular formula C14H6N2O8-2 and a molecular weight of 330.21 g/mol. Its IUPAC name is 2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate.

Molecular Properties

Compound Name2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate
PubChem CID22133701
Molecular FormulaC14H6N2O8-2
Molecular Weight330.21 g/mol
Exact Mass330.01
IUPAC Name2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate
SMILESO=C([O-])c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1C(=O)[O-]
InChIInChI=1S/C14H8N2O8/c17-13(18)11-5-7(15(21)22)1-3-9(11)10-4-2-8(16(23)24)6-12(10)14(19)20/h1-6H,(H,17,18)(H,19,20)/p-2
InChIKeyCDYUHLLQUAYYHD-UHFFFAOYSA-L
XLogP-0.10
TPSA166.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

potassium 2-amino-5-nitrobenzoate
CID 171152190
2-methoxy-4-nitrobenzoate
CID 6995516
sodium 2-iodyl-4-nitrobenzoate
CID 6099964
2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid
CID 102343962
4-nitro-2-phenyliodoniobenzoate
CID 13399375
2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7062941
bis(4-nitrophthalic acid);zirconium
CID 5176883
5-nitro-2-phenylbenzoyl chloride
CID 21406523
2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
1-(2-hydroxy-5-nitrophenyl)-2-methylpropan-1-one
CID 13157008
CID 161054765
CID 161054765

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate?
The IUPAC name of 2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate (CID 22133701) is 2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate.
What is the SMILES notation for 2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate?
The canonical SMILES for 2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate is O=C([O-])c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1C(=O)[O-].
What is the InChIKey of 2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate?
The InChIKey is CDYUHLLQUAYYHD-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H8N2O8/c17-13(18)11-5-7(15(21)22)1-3-9(11)10-4-2-8(16(23)24)6-12(10)14(19)20/h1-6H,(H,17,18)(H,19,20)/p-2.
What are the key properties of 2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate?
2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate has a molecular weight of 330.21 g/mol, XLogP of -0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate is sourced from PubChem (CID 22133701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).