2-bromobenzoic acid;2-nitrobenzoic acid

C14H10BrNO6 — CID 67658620

IUPAC2-bromobenzoic acid;2-nitrobenzoic acid
SMILESO=C(O)c1ccccc1Br.O=C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H5BrO2.C7H5NO4/c8-6-4-2-1-3-5(6)7(9)10;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10);1-4H,(H,9,10)
InChIKeyQSYLREONEPNWFR-UHFFFAOYSA-N
MW368.14 g/mol
LogP3.44
Rot. Bonds3

About 2-bromobenzoic acid;2-nitrobenzoic acid

2-bromobenzoic acid;2-nitrobenzoic acid (PubChem CID 67658620) has the molecular formula C14H10BrNO6 and a molecular weight of 368.14 g/mol. Its IUPAC name is 2-bromobenzoic acid;2-nitrobenzoic acid.

Molecular Properties

Compound Name2-bromobenzoic acid;2-nitrobenzoic acid
PubChem CID67658620
Molecular FormulaC14H10BrNO6
Molecular Weight368.14 g/mol
Exact Mass366.97
IUPAC Name2-bromobenzoic acid;2-nitrobenzoic acid
SMILESO=C(O)c1ccccc1Br.O=C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H5BrO2.C7H5NO4/c8-6-4-2-1-3-5(6)7(9)10;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10);1-4H,(H,9,10)
InChIKeyQSYLREONEPNWFR-UHFFFAOYSA-N
XLogP3.44
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.14
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-bromobenzoic acid;2-nitrobenzoic acid?
The IUPAC name of 2-bromobenzoic acid;2-nitrobenzoic acid (CID 67658620) is 2-bromobenzoic acid;2-nitrobenzoic acid.
What is the SMILES notation for 2-bromobenzoic acid;2-nitrobenzoic acid?
The canonical SMILES for 2-bromobenzoic acid;2-nitrobenzoic acid is O=C(O)c1ccccc1Br.O=C(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-bromobenzoic acid;2-nitrobenzoic acid?
The InChIKey is QSYLREONEPNWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO2.C7H5NO4/c8-6-4-2-1-3-5(6)7(9)10;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10);1-4H,(H,9,10).
What are the key properties of 2-bromobenzoic acid;2-nitrobenzoic acid?
2-bromobenzoic acid;2-nitrobenzoic acid has a molecular weight of 368.14 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzoic acid;2-nitrobenzoic acid is sourced from PubChem (CID 67658620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).