benzene;2-nitrobenzoic acid

C13H11NO4 — CID 19891435

IUPACbenzene;2-nitrobenzoic acid
SMILESO=C(O)c1ccccc1[N+](=O)[O-].c1ccccc1
InChIInChI=1S/C7H5NO4.C6H6/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-4-6-5-3-1/h1-4H,(H,9,10);1-6H
InChIKeyBBTBYABJMWTHRB-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.98
Rot. Bonds2

About benzene;2-nitrobenzoic acid

benzene;2-nitrobenzoic acid (PubChem CID 19891435) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is benzene;2-nitrobenzoic acid.

Molecular Properties

Compound Namebenzene;2-nitrobenzoic acid
PubChem CID19891435
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Namebenzene;2-nitrobenzoic acid
SMILESO=C(O)c1ccccc1[N+](=O)[O-].c1ccccc1
InChIInChI=1S/C7H5NO4.C6H6/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-4-6-5-3-1/h1-4H,(H,9,10);1-6H
InChIKeyBBTBYABJMWTHRB-UHFFFAOYSA-N
XLogP2.98
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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(2-nitrobenzoyl) 2-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of benzene;2-nitrobenzoic acid?
The IUPAC name of benzene;2-nitrobenzoic acid (CID 19891435) is benzene;2-nitrobenzoic acid.
What is the SMILES notation for benzene;2-nitrobenzoic acid?
The canonical SMILES for benzene;2-nitrobenzoic acid is O=C(O)c1ccccc1[N+](=O)[O-].c1ccccc1.
What is the InChIKey of benzene;2-nitrobenzoic acid?
The InChIKey is BBTBYABJMWTHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.C6H6/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-4-6-5-3-1/h1-4H,(H,9,10);1-6H.
What are the key properties of benzene;2-nitrobenzoic acid?
benzene;2-nitrobenzoic acid has a molecular weight of 245.23 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-nitrobenzoic acid is sourced from PubChem (CID 19891435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).