3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid

C10H6N4O6 — CID 115930658

IUPAC3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1-n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C10H6N4O6/c15-10(16)7-2-1-3-8(14(19)20)9(7)12-5-6(4-11-12)13(17)18/h1-5H,(H,15,16)
InChIKeyZVQHMOVYVNVZBR-UHFFFAOYSA-N
MW278.18 g/mol
LogP1.39
Rot. Bonds4

About 3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid

3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid (PubChem CID 115930658) has the molecular formula C10H6N4O6 and a molecular weight of 278.18 g/mol. Its IUPAC name is 3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid
PubChem CID115930658
Molecular FormulaC10H6N4O6
Molecular Weight278.18 g/mol
Exact Mass278.03
IUPAC Name3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1-n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C10H6N4O6/c15-10(16)7-2-1-3-8(14(19)20)9(7)12-5-6(4-11-12)13(17)18/h1-5H,(H,15,16)
InChIKeyZVQHMOVYVNVZBR-UHFFFAOYSA-N
XLogP1.39
TPSA141.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 51.39
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

2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid
CID 104825592
4-nitro-1-phenylpyrazole
CID 2755894
4-methyl-2-(4-nitropyrazol-1-yl)benzoic acid
CID 55107284
3-nitro-2-(4-nitropyrazol-1-yl)pyridine
CID 12661217
2-(4-nitropyrazol-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876568
benzene;2-nitrobenzoic acid
CID 19891435
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid
CID 115932189
3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid
CID 115540936
2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid
CID 112576914
CID 70569621
CID 70569621
sodium;hydride;2-nitrobenzoic acid
CID 173210089
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid?
The IUPAC name of 3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid (CID 115930658) is 3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid?
The canonical SMILES for 3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1-n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid?
The InChIKey is ZVQHMOVYVNVZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O6/c15-10(16)7-2-1-3-8(14(19)20)9(7)12-5-6(4-11-12)13(17)18/h1-5H,(H,15,16).
What are the key properties of 3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid?
3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid has a molecular weight of 278.18 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid is sourced from PubChem (CID 115930658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).