2,3-dinitrobenzoic acid;2-nitrobenzoic acid

C14H9N3O10 — CID 160869744

IUPAC2,3-dinitrobenzoic acid;2-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-].O=C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H4N2O6.C7H5NO4/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-3H,(H,10,11);1-4H,(H,9,10)
InChIKeySLPHXNFHJQMMPO-UHFFFAOYSA-N
MW379.24 g/mol
LogP2.49
Rot. Bonds5

About 2,3-dinitrobenzoic acid;2-nitrobenzoic acid

2,3-dinitrobenzoic acid;2-nitrobenzoic acid (PubChem CID 160869744) has the molecular formula C14H9N3O10 and a molecular weight of 379.24 g/mol. Its IUPAC name is 2,3-dinitrobenzoic acid;2-nitrobenzoic acid.

Molecular Properties

Compound Name2,3-dinitrobenzoic acid;2-nitrobenzoic acid
PubChem CID160869744
Molecular FormulaC14H9N3O10
Molecular Weight379.24 g/mol
Exact Mass379.03
IUPAC Name2,3-dinitrobenzoic acid;2-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-].O=C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H4N2O6.C7H5NO4/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-3H,(H,10,11);1-4H,(H,9,10)
InChIKeySLPHXNFHJQMMPO-UHFFFAOYSA-N
XLogP2.49
TPSA204.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 52.49
H-Bond Donors ≤ 52
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

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CID 19891435
sodium;hydride;2-nitrobenzoic acid
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CID 130229980
1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
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2-bromobenzoic acid;2-nitrobenzoic acid
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bis(2,3-dinitrobenzoate);nickel(2+)
CID 175806304
2-aminoethanol;2-nitrobenzoic acid
CID 158537748
2,3-dinitro-N-phenylbenzamide
CID 18931494
bis(2-nitrobenzoic acid);pyrimidin-2-amine
CID 87271510
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
CID 70569621
CID 70569621
1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone
CID 91363966

Frequently Asked Questions

What is the IUPAC name of 2,3-dinitrobenzoic acid;2-nitrobenzoic acid?
The IUPAC name of 2,3-dinitrobenzoic acid;2-nitrobenzoic acid (CID 160869744) is 2,3-dinitrobenzoic acid;2-nitrobenzoic acid.
What is the SMILES notation for 2,3-dinitrobenzoic acid;2-nitrobenzoic acid?
The canonical SMILES for 2,3-dinitrobenzoic acid;2-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-].O=C(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2,3-dinitrobenzoic acid;2-nitrobenzoic acid?
The InChIKey is SLPHXNFHJQMMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O6.C7H5NO4/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-3H,(H,10,11);1-4H,(H,9,10).
What are the key properties of 2,3-dinitrobenzoic acid;2-nitrobenzoic acid?
2,3-dinitrobenzoic acid;2-nitrobenzoic acid has a molecular weight of 379.24 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dinitrobenzoic acid;2-nitrobenzoic acid is sourced from PubChem (CID 160869744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).