4-tert-butylbenzoic acid;nitrobenzene

C17H19NO4 — CID 21286244

IUPAC4-tert-butylbenzoic acid;nitrobenzene
SMILESCC(C)(C)c1ccc(C(=O)O)cc1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C11H14O2.C6H5NO2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13;8-7(9)6-4-2-1-3-5-6/h4-7H,1-3H3,(H,12,13);1-5H
InChIKeyXXXVYJUARWMMDS-UHFFFAOYSA-N
MW301.34 g/mol
LogP4.28
Rot. Bonds2

About 4-tert-butylbenzoic acid;nitrobenzene

4-tert-butylbenzoic acid;nitrobenzene (PubChem CID 21286244) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-tert-butylbenzoic acid;nitrobenzene.

Molecular Properties

Compound Name4-tert-butylbenzoic acid;nitrobenzene
PubChem CID21286244
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name4-tert-butylbenzoic acid;nitrobenzene
SMILESCC(C)(C)c1ccc(C(=O)O)cc1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C11H14O2.C6H5NO2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13;8-7(9)6-4-2-1-3-5-6/h4-7H,1-3H3,(H,12,13);1-5H
InChIKeyXXXVYJUARWMMDS-UHFFFAOYSA-N
XLogP4.28
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.28
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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CID 68662598
copper 4-tert-butylbenzoic acid
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4-tert-butylbenzoic acid;copper
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carbonic acid;nitrobenzene
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CID 174864813
4-nitro-N-[4-[1-[4-[(4-nitrobenzoyl)amino]phenyl]-1-phenylethyl]phenyl]benzamide
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2-phenylpropan-2-yl 4-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzoic acid;nitrobenzene?
The IUPAC name of 4-tert-butylbenzoic acid;nitrobenzene (CID 21286244) is 4-tert-butylbenzoic acid;nitrobenzene.
What is the SMILES notation for 4-tert-butylbenzoic acid;nitrobenzene?
The canonical SMILES for 4-tert-butylbenzoic acid;nitrobenzene is CC(C)(C)c1ccc(C(=O)O)cc1.O=[N+]([O-])c1ccccc1.
What is the InChIKey of 4-tert-butylbenzoic acid;nitrobenzene?
The InChIKey is XXXVYJUARWMMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C6H5NO2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13;8-7(9)6-4-2-1-3-5-6/h4-7H,1-3H3,(H,12,13);1-5H.
What are the key properties of 4-tert-butylbenzoic acid;nitrobenzene?
4-tert-butylbenzoic acid;nitrobenzene has a molecular weight of 301.34 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzoic acid;nitrobenzene is sourced from PubChem (CID 21286244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).