3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid

C16H15NO4 — CID 115512505

IUPAC3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid
SMILESCc1cc(C)c(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C16H15NO4/c1-9-4-11(3)15(5-10(9)2)12-6-13(16(18)19)8-14(7-12)17(20)21/h4-8H,1-3H3,(H,18,19)
InChIKeyMFQCCLKDUHZBFI-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.89
Rot. Bonds3

About 3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid

3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid (PubChem CID 115512505) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid.

Molecular Properties

Compound Name3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid
PubChem CID115512505
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid
SMILESCc1cc(C)c(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C16H15NO4/c1-9-4-11(3)15(5-10(9)2)12-6-13(16(18)19)8-14(7-12)17(20)21/h4-8H,1-3H3,(H,18,19)
InChIKeyMFQCCLKDUHZBFI-UHFFFAOYSA-N
XLogP3.89
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.89
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

5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid
CID 172907958
3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid
CID 53225536
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3-(2-chlorophenyl)-5-nitrobenzoic acid
CID 53225811
3-(4-acetylphenyl)-5-nitrobenzoic acid
CID 53226058
3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid
CID 113326109
3-(4-hydroxyphenyl)-5-nitrobenzoic acid
CID 53225002
3-(2,3-difluorophenyl)-5-nitrobenzoic acid
CID 53225943
3-(2,3-dichlorophenyl)-5-nitrobenzoic acid
CID 53227665
3-(4-methoxyphenyl)-5-nitrobenzoic acid
CID 53225450
3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
CID 90329551
3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid
CID 115512523

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid?
The IUPAC name of 3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid (CID 115512505) is 3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid.
What is the SMILES notation for 3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid?
The canonical SMILES for 3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid is Cc1cc(C)c(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of 3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid?
The InChIKey is MFQCCLKDUHZBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-9-4-11(3)15(5-10(9)2)12-6-13(16(18)19)8-14(7-12)17(20)21/h4-8H,1-3H3,(H,18,19).
What are the key properties of 3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid?
3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid is sourced from PubChem (CID 115512505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).