methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate

C12H15ClN2O4 — CID 114283852

IUPACmethyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-12(2,11(16)19-3)7-14-9-6-4-5-8(13)10(9)15(17)18/h4-6,14H,7H2,1-3H3
InChIKeyXRYMSQUDYIFVGC-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.86
Rot. Bonds5

About methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate

methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate (PubChem CID 114283852) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate
PubChem CID114283852
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Namemethyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-12(2,11(16)19-3)7-14-9-6-4-5-8(13)10(9)15(17)18/h4-6,14H,7H2,1-3H3
InChIKeyXRYMSQUDYIFVGC-UHFFFAOYSA-N
XLogP2.86
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.86
H-Bond Donors ≤ 51
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

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5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol
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1-(3-chloro-2-nitroanilino)propan-2-ol
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3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid
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2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107849238
3-(3-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 106185650
3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
CID 102907351
2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide
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3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
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CID 107164334

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate (CID 114283852) is methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate?
The InChIKey is XRYMSQUDYIFVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-12(2,11(16)19-3)7-14-9-6-4-5-8(13)10(9)15(17)18/h4-6,14H,7H2,1-3H3.
What are the key properties of methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate?
methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate has a molecular weight of 286.71 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate is sourced from PubChem (CID 114283852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).