2-[2-(2-carboxy-3-nitrobenzoyl)oxypropan-2-ylperoxymethyl]-6-nitrobenzoic acid

C19H16N2O12 — CID 20732967

IUPAC2-[2-(2-carboxy-3-nitrobenzoyl)oxypropan-2-ylperoxymethyl]-6-nitrobenzoic acid
SMILESCC(C)(OOCc1cccc([N+](=O)[O-])c1C(=O)O)OC(=O)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C19H16N2O12/c1-19(2,32-18(26)11-6-4-8-13(21(29)30)15(11)17(24)25)33-31-9-10-5-3-7-12(20(27)28)14(10)16(22)23/h3-8H,9H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyMQMVTFWTLKHBDV-UHFFFAOYSA-N
MW464.34 g/mol
LogP2.94
Rot. Bonds10

About 2-[2-(2-carboxy-3-nitrobenzoyl)oxypropan-2-ylperoxymethyl]-6-nitrobenzoic acid

2-[2-(2-carboxy-3-nitrobenzoyl)oxypropan-2-ylperoxymethyl]-6-nitrobenzoic acid (PubChem CID 20732967) has the molecular formula C19H16N2O12 and a molecular weight of 464.34 g/mol. Its IUPAC name is 2-[2-(2-carboxy-3-nitrobenzoyl)oxypropan-2-ylperoxymethyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(2-carboxy-3-nitrobenzoyl)oxypropan-2-ylperoxymethyl]-6-nitrobenzoic acid
PubChem CID20732967
Molecular FormulaC19H16N2O12
Molecular Weight464.34 g/mol
Exact Mass464.07
IUPAC Name2-[2-(2-carboxy-3-nitrobenzoyl)oxypropan-2-ylperoxymethyl]-6-nitrobenzoic acid
SMILESCC(C)(OOCc1cccc([N+](=O)[O-])c1C(=O)O)OC(=O)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C19H16N2O12/c1-19(2,32-18(26)11-6-4-8-13(21(29)30)15(11)17(24)25)33-31-9-10-5-3-7-12(20(27)28)14(10)16(22)23/h3-8H,9H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyMQMVTFWTLKHBDV-UHFFFAOYSA-N
XLogP2.94
TPSA205.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
2-butan-2-yloxycarbonyl-6-nitrobenzoic acid
CID 67718715
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
CID 70569621
CID 70569621
2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
CID 104825991
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid
CID 103269096
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid
CID 104825111
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
2-nitro-6-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 104825173

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxy-3-nitrobenzoyl)oxypropan-2-ylperoxymethyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[2-(2-carboxy-3-nitrobenzoyl)oxypropan-2-ylperoxymethyl]-6-nitrobenzoic acid (CID 20732967) is 2-[2-(2-carboxy-3-nitrobenzoyl)oxypropan-2-ylperoxymethyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(2-carboxy-3-nitrobenzoyl)oxypropan-2-ylperoxymethyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[2-(2-carboxy-3-nitrobenzoyl)oxypropan-2-ylperoxymethyl]-6-nitrobenzoic acid is CC(C)(OOCc1cccc([N+](=O)[O-])c1C(=O)O)OC(=O)c1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[2-(2-carboxy-3-nitrobenzoyl)oxypropan-2-ylperoxymethyl]-6-nitrobenzoic acid?
The InChIKey is MQMVTFWTLKHBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O12/c1-19(2,32-18(26)11-6-4-8-13(21(29)30)15(11)17(24)25)33-31-9-10-5-3-7-12(20(27)28)14(10)16(22)23/h3-8H,9H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[2-(2-carboxy-3-nitrobenzoyl)oxypropan-2-ylperoxymethyl]-6-nitrobenzoic acid?
2-[2-(2-carboxy-3-nitrobenzoyl)oxypropan-2-ylperoxymethyl]-6-nitrobenzoic acid has a molecular weight of 464.34 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-carboxy-3-nitrobenzoyl)oxypropan-2-ylperoxymethyl]-6-nitrobenzoic acid is sourced from PubChem (CID 20732967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).