2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid

C11H8N4O6 — CID 104825592

IUPAC2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1c(Cn2cc([N+](=O)[O-])cn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H8N4O6/c16-11(17)10-7(2-1-3-9(10)15(20)21)5-13-6-8(4-12-13)14(18)19/h1-4,6H,5H2,(H,16,17)
InChIKeySGUHHMAACZVLFZ-UHFFFAOYSA-N
MW292.21 g/mol
LogP1.45
Rot. Bonds5

About 2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid

2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid (PubChem CID 104825592) has the molecular formula C11H8N4O6 and a molecular weight of 292.21 g/mol. Its IUPAC name is 2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid
PubChem CID104825592
Molecular FormulaC11H8N4O6
Molecular Weight292.21 g/mol
Exact Mass292.04
IUPAC Name2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1c(Cn2cc([N+](=O)[O-])cn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H8N4O6/c16-11(17)10-7(2-1-3-9(10)15(20)21)5-13-6-8(4-12-13)14(18)19/h1-4,6H,5H2,(H,16,17)
InChIKeySGUHHMAACZVLFZ-UHFFFAOYSA-N
XLogP1.45
TPSA141.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 51.45
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

1-[(2-fluorophenyl)methyl]-4-nitropyrazole
CID 573054
2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid
CID 104825630
2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 104825617
3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid
CID 115930658
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid
CID 103247141
N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515965
[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid
CID 130338861
[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanol
CID 66928816
1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole
CID 43169178
2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid
CID 104825593
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid (CID 104825592) is 2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid is O=C(O)c1c(Cn2cc([N+](=O)[O-])cn2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid?
The InChIKey is SGUHHMAACZVLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O6/c16-11(17)10-7(2-1-3-9(10)15(20)21)5-13-6-8(4-12-13)14(18)19/h1-4,6H,5H2,(H,16,17).
What are the key properties of 2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid?
2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid has a molecular weight of 292.21 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 104825592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).