4-[1-(2,4-dinitroanilino)propan-2-yloxy]-2,2-dimethylbutanoic acid

C15H21N3O7 — CID 89263675

IUPAC4-[1-(2,4-dinitroanilino)propan-2-yloxy]-2,2-dimethylbutanoic acid
SMILESCC(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OCCC(C)(C)C(=O)O
InChIInChI=1S/C15H21N3O7/c1-10(25-7-6-15(2,3)14(19)20)9-16-12-5-4-11(17(21)22)8-13(12)18(23)24/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyFGOWHDOMDVZWTM-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.82
Rot. Bonds10

About 4-[1-(2,4-dinitroanilino)propan-2-yloxy]-2,2-dimethylbutanoic acid

4-[1-(2,4-dinitroanilino)propan-2-yloxy]-2,2-dimethylbutanoic acid (PubChem CID 89263675) has the molecular formula C15H21N3O7 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-[1-(2,4-dinitroanilino)propan-2-yloxy]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[1-(2,4-dinitroanilino)propan-2-yloxy]-2,2-dimethylbutanoic acid
PubChem CID89263675
Molecular FormulaC15H21N3O7
Molecular Weight355.35 g/mol
Exact Mass355.14
IUPAC Name4-[1-(2,4-dinitroanilino)propan-2-yloxy]-2,2-dimethylbutanoic acid
SMILESCC(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OCCC(C)(C)C(=O)O
InChIInChI=1S/C15H21N3O7/c1-10(25-7-6-15(2,3)14(19)20)9-16-12-5-4-11(17(21)22)8-13(12)18(23)24/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyFGOWHDOMDVZWTM-UHFFFAOYSA-N
XLogP2.82
TPSA144.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614
2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
CID 71406807
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814
2-bromo-N-(2-ethoxypropyl)-4-nitroaniline
CID 115658151
2-(2,4-dinitroanilino)acetate
CID 4738135
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65248150
2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 112726808
4-(2,4-dinitroanilino)-3-oxobutanoic acid
CID 155683066
2-(2,4-dinitroanilino)-N-methylacetamide
CID 60647475
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
3-chloro-N-(2,4-dinitrophenyl)-2-methylpropanamide
CID 62727735

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dinitroanilino)propan-2-yloxy]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[1-(2,4-dinitroanilino)propan-2-yloxy]-2,2-dimethylbutanoic acid (CID 89263675) is 4-[1-(2,4-dinitroanilino)propan-2-yloxy]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[1-(2,4-dinitroanilino)propan-2-yloxy]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[1-(2,4-dinitroanilino)propan-2-yloxy]-2,2-dimethylbutanoic acid is CC(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OCCC(C)(C)C(=O)O.
What is the InChIKey of 4-[1-(2,4-dinitroanilino)propan-2-yloxy]-2,2-dimethylbutanoic acid?
The InChIKey is FGOWHDOMDVZWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O7/c1-10(25-7-6-15(2,3)14(19)20)9-16-12-5-4-11(17(21)22)8-13(12)18(23)24/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,19,20).
What are the key properties of 4-[1-(2,4-dinitroanilino)propan-2-yloxy]-2,2-dimethylbutanoic acid?
4-[1-(2,4-dinitroanilino)propan-2-yloxy]-2,2-dimethylbutanoic acid has a molecular weight of 355.35 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dinitroanilino)propan-2-yloxy]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 89263675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).