3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid

C14H20N2O5 — CID 80743049

IUPAC3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid
SMILESCOc1cc(NC(C)(C)C(C)(C)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-13(2,12(17)18)14(3,4)15-9-6-10(16(19)20)8-11(7-9)21-5/h6-8,15H,1-5H3,(H,17,18)
InChIKeyDNSDGGLBQGAUHH-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.90
Rot. Bonds6

About 3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid

3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid (PubChem CID 80743049) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid
PubChem CID80743049
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid
SMILESCOc1cc(NC(C)(C)C(C)(C)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-13(2,12(17)18)14(3,4)15-9-6-10(16(19)20)8-11(7-9)21-5/h6-8,15H,1-5H3,(H,17,18)
InChIKeyDNSDGGLBQGAUHH-UHFFFAOYSA-N
XLogP2.90
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid
CID 115430168
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol
CID 107866172
4-(3-methoxy-5-nitroanilino)benzoic acid
CID 80742746
2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid
CID 80736437
N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide
CID 80533576
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
CID 80724592
1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol
CID 80724443
2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid
CID 80738123
3-(3-methoxy-5-nitroanilino)butanoic acid
CID 80738205

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid (CID 80743049) is 3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid is COc1cc(NC(C)(C)C(C)(C)C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid?
The InChIKey is DNSDGGLBQGAUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-13(2,12(17)18)14(3,4)15-9-6-10(16(19)20)8-11(7-9)21-5/h6-8,15H,1-5H3,(H,17,18).
What are the key properties of 3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid?
3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 80743049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).