4-bromo-2-methylbenzene-1,3-dicarboxylic acid;nitrobenzene

C15H12BrNO6 — CID 158417737

IUPAC4-bromo-2-methylbenzene-1,3-dicarboxylic acid;nitrobenzene
SMILESCc1c(C(=O)O)ccc(Br)c1C(=O)O.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C9H7BrO4.C6H5NO2/c1-4-5(8(11)12)2-3-6(10)7(4)9(13)14;8-7(9)6-4-2-1-3-5-6/h2-3H,1H3,(H,11,12)(H,13,14);1-5H
InChIKeyHACKUCQDPHNLJP-UHFFFAOYSA-N
MW382.17 g/mol
LogP3.75
Rot. Bonds3

About 4-bromo-2-methylbenzene-1,3-dicarboxylic acid;nitrobenzene

4-bromo-2-methylbenzene-1,3-dicarboxylic acid;nitrobenzene (PubChem CID 158417737) has the molecular formula C15H12BrNO6 and a molecular weight of 382.17 g/mol. Its IUPAC name is 4-bromo-2-methylbenzene-1,3-dicarboxylic acid;nitrobenzene.

Molecular Properties

Compound Name4-bromo-2-methylbenzene-1,3-dicarboxylic acid;nitrobenzene
PubChem CID158417737
Molecular FormulaC15H12BrNO6
Molecular Weight382.17 g/mol
Exact Mass380.98
IUPAC Name4-bromo-2-methylbenzene-1,3-dicarboxylic acid;nitrobenzene
SMILESCc1c(C(=O)O)ccc(Br)c1C(=O)O.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C9H7BrO4.C6H5NO2/c1-4-5(8(11)12)2-3-6(10)7(4)9(13)14;8-7(9)6-4-2-1-3-5-6/h2-3H,1H3,(H,11,12)(H,13,14);1-5H
InChIKeyHACKUCQDPHNLJP-UHFFFAOYSA-N
XLogP3.75
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.17
LogP ≤ 53.75
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylbenzene-1,3-dicarboxylic acid;nitrobenzene?
The IUPAC name of 4-bromo-2-methylbenzene-1,3-dicarboxylic acid;nitrobenzene (CID 158417737) is 4-bromo-2-methylbenzene-1,3-dicarboxylic acid;nitrobenzene.
What is the SMILES notation for 4-bromo-2-methylbenzene-1,3-dicarboxylic acid;nitrobenzene?
The canonical SMILES for 4-bromo-2-methylbenzene-1,3-dicarboxylic acid;nitrobenzene is Cc1c(C(=O)O)ccc(Br)c1C(=O)O.O=[N+]([O-])c1ccccc1.
What is the InChIKey of 4-bromo-2-methylbenzene-1,3-dicarboxylic acid;nitrobenzene?
The InChIKey is HACKUCQDPHNLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO4.C6H5NO2/c1-4-5(8(11)12)2-3-6(10)7(4)9(13)14;8-7(9)6-4-2-1-3-5-6/h2-3H,1H3,(H,11,12)(H,13,14);1-5H.
What are the key properties of 4-bromo-2-methylbenzene-1,3-dicarboxylic acid;nitrobenzene?
4-bromo-2-methylbenzene-1,3-dicarboxylic acid;nitrobenzene has a molecular weight of 382.17 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylbenzene-1,3-dicarboxylic acid;nitrobenzene is sourced from PubChem (CID 158417737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).