(2,4-dinitroanilino) 2-methylpropanoate

C10H11N3O6 — CID 19598617

IUPAC(2,4-dinitroanilino) 2-methylpropanoate
SMILESCC(C)C(=O)ONc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O6/c1-6(2)10(14)19-11-8-4-3-7(12(15)16)5-9(8)13(17)18/h3-6,11H,1-2H3
InChIKeyIQVCSZSBVJFYMA-UHFFFAOYSA-N
MW269.21 g/mol
LogP2.03
Rot. Bonds5

About (2,4-dinitroanilino) 2-methylpropanoate

(2,4-dinitroanilino) 2-methylpropanoate (PubChem CID 19598617) has the molecular formula C10H11N3O6 and a molecular weight of 269.21 g/mol. Its IUPAC name is (2,4-dinitroanilino) 2-methylpropanoate.

Molecular Properties

Compound Name(2,4-dinitroanilino) 2-methylpropanoate
PubChem CID19598617
Molecular FormulaC10H11N3O6
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name(2,4-dinitroanilino) 2-methylpropanoate
SMILESCC(C)C(=O)ONc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O6/c1-6(2)10(14)19-11-8-4-3-7(12(15)16)5-9(8)13(17)18/h3-6,11H,1-2H3
InChIKeyIQVCSZSBVJFYMA-UHFFFAOYSA-N
XLogP2.03
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 52.03
H-Bond Donors ≤ 51
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

methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
(2,4-dinitrophenyl)hydrazine;propan-2-one
CID 162068337
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
CID 71406807
methyl (2S)-2-(2,4-dinitrophenyl)propanoate
CID 57415967
methyl 2-(2,4-dinitroanilino)-2-oxoacetate
CID 5251417
(2,4-dinitrophenyl)carbamic acid
CID 154114547
diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate
CID 71401456
3-chloro-N-(2,4-dinitrophenyl)-2-methylpropanamide
CID 62727735
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline
CID 115685841

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitroanilino) 2-methylpropanoate?
The IUPAC name of (2,4-dinitroanilino) 2-methylpropanoate (CID 19598617) is (2,4-dinitroanilino) 2-methylpropanoate.
What is the SMILES notation for (2,4-dinitroanilino) 2-methylpropanoate?
The canonical SMILES for (2,4-dinitroanilino) 2-methylpropanoate is CC(C)C(=O)ONc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dinitroanilino) 2-methylpropanoate?
The InChIKey is IQVCSZSBVJFYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O6/c1-6(2)10(14)19-11-8-4-3-7(12(15)16)5-9(8)13(17)18/h3-6,11H,1-2H3.
What are the key properties of (2,4-dinitroanilino) 2-methylpropanoate?
(2,4-dinitroanilino) 2-methylpropanoate has a molecular weight of 269.21 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitroanilino) 2-methylpropanoate is sourced from PubChem (CID 19598617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).