3-tert-butyl-4-nitrobenzoic acid

C11H13NO4 — CID 131376694

IUPAC3-tert-butyl-4-nitrobenzoic acid
SMILESCC(C)(C)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-11(2,3)8-6-7(10(13)14)4-5-9(8)12(15)16/h4-6H,1-3H3,(H,13,14)
InChIKeyGYECDSGUHPBOKX-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.59
Rot. Bonds2

About 3-tert-butyl-4-nitrobenzoic acid

3-tert-butyl-4-nitrobenzoic acid (PubChem CID 131376694) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-tert-butyl-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-tert-butyl-4-nitrobenzoic acid
PubChem CID131376694
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-tert-butyl-4-nitrobenzoic acid
SMILESCC(C)(C)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-11(2,3)8-6-7(10(13)14)4-5-9(8)12(15)16/h4-6H,1-3H3,(H,13,14)
InChIKeyGYECDSGUHPBOKX-UHFFFAOYSA-N
XLogP2.59
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.59
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

3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-(1-fluoroethyl)-4-nitrobenzoic acid
CID 174733144
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573
3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid
CID 113219180
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
4-nitro-3-(propan-2-ylamino)benzoic acid;hydrochloride
CID 70089128
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid
CID 119350479
3-[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid;hydrate
CID 2769590
3-(N-methylanilino)-4-nitrobenzoic acid
CID 82784151

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-nitrobenzoic acid?
The IUPAC name of 3-tert-butyl-4-nitrobenzoic acid (CID 131376694) is 3-tert-butyl-4-nitrobenzoic acid.
What is the SMILES notation for 3-tert-butyl-4-nitrobenzoic acid?
The canonical SMILES for 3-tert-butyl-4-nitrobenzoic acid is CC(C)(C)c1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-tert-butyl-4-nitrobenzoic acid?
The InChIKey is GYECDSGUHPBOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-11(2,3)8-6-7(10(13)14)4-5-9(8)12(15)16/h4-6H,1-3H3,(H,13,14).
What are the key properties of 3-tert-butyl-4-nitrobenzoic acid?
3-tert-butyl-4-nitrobenzoic acid has a molecular weight of 223.23 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-nitrobenzoic acid is sourced from PubChem (CID 131376694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).