methyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate

C13H15Cl2NO4 — CID 58488974

IUPACmethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCc1c([N+](=O)[O-])ccc(Cl)c1Cl
InChIInChI=1S/C13H15Cl2NO4/c1-13(2,12(17)20-3)7-6-8-10(16(18)19)5-4-9(14)11(8)15/h4-5H,6-7H2,1-3H3
InChIKeyYVLTXUVNGNAIJK-UHFFFAOYSA-N
MW320.17 g/mol
LogP4.03
Rot. Bonds5

About methyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate

methyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate (PubChem CID 58488974) has the molecular formula C13H15Cl2NO4 and a molecular weight of 320.17 g/mol. Its IUPAC name is methyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate
PubChem CID58488974
Molecular FormulaC13H15Cl2NO4
Molecular Weight320.17 g/mol
Exact Mass319.04
IUPAC Namemethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCc1c([N+](=O)[O-])ccc(Cl)c1Cl
InChIInChI=1S/C13H15Cl2NO4/c1-13(2,12(17)20-3)7-6-8-10(16(18)19)5-4-9(14)11(8)15/h4-5H,6-7H2,1-3H3
InChIKeyYVLTXUVNGNAIJK-UHFFFAOYSA-N
XLogP4.03
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(2,3-dichloro-6-nitrophenyl)methylamino] 2,2-dimethylbutanoate
CID 87427825
1,2-dichloro-3-ethyl-4-nitrobenzene
CID 66639996
(2,3-dichloro-6-nitrophenyl)methanol
CID 11160370
methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate
CID 114283852
ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride
CID 25008811
3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid
CID 21396322
tert-butyl 2,4-dichloro-3-nitrobenzoate
CID 177149352
methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate
CID 62305539
2-(2,6-dichloro-3-nitrophenyl)acetic acid
CID 54265437
methyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate
CID 175347060
methyl 4-(2-hydroxyphenyl)-2,2-dimethylbutanoate
CID 146319114
ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate?
The IUPAC name of methyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate (CID 58488974) is methyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate is COC(=O)C(C)(C)CCc1c([N+](=O)[O-])ccc(Cl)c1Cl.
What is the InChIKey of methyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate?
The InChIKey is YVLTXUVNGNAIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4/c1-13(2,12(17)20-3)7-6-8-10(16(18)19)5-4-9(14)11(8)15/h4-5H,6-7H2,1-3H3.
What are the key properties of methyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate?
methyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate has a molecular weight of 320.17 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate is sourced from PubChem (CID 58488974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).