3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol

C12H13N3O9 — CID 173441540

IUPAC3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol
SMILESCC(=CCO)C[N+](=O)[O-].O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O6.C5H9NO3/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-5(2-3-7)4-6(8)9/h1-3H,(H,10,11);2,7H,3-4H2,1H3
InChIKeyJQZRMXKJMMYLNM-UHFFFAOYSA-N
MW343.25 g/mol
LogP1.40
Rot. Bonds6

About 3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol

3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol (PubChem CID 173441540) has the molecular formula C12H13N3O9 and a molecular weight of 343.25 g/mol. Its IUPAC name is 3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol.

Molecular Properties

Compound Name3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol
PubChem CID173441540
Molecular FormulaC12H13N3O9
Molecular Weight343.25 g/mol
Exact Mass343.07
IUPAC Name3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol
SMILESCC(=CCO)C[N+](=O)[O-].O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O6.C5H9NO3/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-5(2-3-7)4-6(8)9/h1-3H,(H,10,11);2,7H,3-4H2,1H3
InChIKeyJQZRMXKJMMYLNM-UHFFFAOYSA-N
XLogP1.40
TPSA186.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol?
The IUPAC name of 3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol (CID 173441540) is 3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol.
What is the SMILES notation for 3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol?
The canonical SMILES for 3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol is CC(=CCO)C[N+](=O)[O-].O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol?
The InChIKey is JQZRMXKJMMYLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O6.C5H9NO3/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-5(2-3-7)4-6(8)9/h1-3H,(H,10,11);2,7H,3-4H2,1H3.
What are the key properties of 3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol?
3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol has a molecular weight of 343.25 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol is sourced from PubChem (CID 173441540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).