2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid

C16H23NO4 — CID 175357757

IUPAC2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid
SMILESCc1cc([N+](=O)[O-])c(C(C)(C)C)c(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C16H23NO4/c1-9-8-10(17(20)21)13(16(5,6)7)11(14(18)19)12(9)15(2,3)4/h8H,1-7H3,(H,18,19)
InChIKeyGEDHNAITXDVOJX-UHFFFAOYSA-N
MW293.36 g/mol
LogP4.20
Rot. Bonds2

About 2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid

2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid (PubChem CID 175357757) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid
PubChem CID175357757
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid
SMILESCc1cc([N+](=O)[O-])c(C(C)(C)C)c(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C16H23NO4/c1-9-8-10(17(20)21)13(16(5,6)7)11(14(18)19)12(9)15(2,3)4/h8H,1-7H3,(H,18,19)
InChIKeyGEDHNAITXDVOJX-UHFFFAOYSA-N
XLogP4.20
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 54.20
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

2,6-dihydroxy-3-methyl-5-nitrobenzoic acid
CID 139932552
2,3-dichloro-4-methyl-6-nitrobenzoic acid
CID 87869855
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
2-methyl-4,6-dinitrobenzoic acid
CID 53400679
2-hydroxy-3-methyl-6-nitrobenzoic acid
CID 139330505
2,4,6-trinitrobenzoic acid
CID 8518
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
2-(4,5-dimethyl-2-nitrophenyl)-2-hydroxyacetic acid
CID 118806557
azane;2,4,6-trinitrobenzoic acid
CID 173315139
9-tert-butyl-6-methyl-8-nitro-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole
CID 13338577
2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid
CID 67439679

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid?
The IUPAC name of 2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid (CID 175357757) is 2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid?
The canonical SMILES for 2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid is Cc1cc([N+](=O)[O-])c(C(C)(C)C)c(C(=O)O)c1C(C)(C)C.
What is the InChIKey of 2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid?
The InChIKey is GEDHNAITXDVOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-9-8-10(17(20)21)13(16(5,6)7)11(14(18)19)12(9)15(2,3)4/h8H,1-7H3,(H,18,19).
What are the key properties of 2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid?
2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid has a molecular weight of 293.36 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 175357757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).