methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate

C10H9ClN2O7 — CID 90826464

IUPACmethyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate
SMILESCOC(=O)C(C)(Cl)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9ClN2O7/c1-10(11,9(15)20-2)5-3-6(12(16)17)8(14)7(4-5)13(18)19/h3-4,14H,1-2H3
InChIKeyYGKAVLRWWFZZEG-UHFFFAOYSA-N
MW304.64 g/mol
LogP1.84
Rot. Bonds4

About methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate

methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate (PubChem CID 90826464) has the molecular formula C10H9ClN2O7 and a molecular weight of 304.64 g/mol. Its IUPAC name is methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate
PubChem CID90826464
Molecular FormulaC10H9ClN2O7
Molecular Weight304.64 g/mol
Exact Mass304.01
IUPAC Namemethyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate
SMILESCOC(=O)C(C)(Cl)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9ClN2O7/c1-10(11,9(15)20-2)5-3-6(12(16)17)8(14)7(4-5)13(18)19/h3-4,14H,1-2H3
InChIKeyYGKAVLRWWFZZEG-UHFFFAOYSA-N
XLogP1.84
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.64
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
4-tert-butyl-2-chloro-6-nitrophenol
CID 26749
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
2-bromo-4-tert-butyl-6-nitrophenol acetate
CID 170453400
methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171259141
methyl 2-chloro-2-(4-chlorophenyl)propanoate
CID 19781425
4-(methylamino)-2,6-dinitrophenol
CID 5483985
methyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate
CID 126644844
2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate
CID 159114276
5-tert-butyl-2-methoxy-3-nitrophenol
CID 118168089
methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate
CID 43074434
2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 28393

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate?
The IUPAC name of methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate (CID 90826464) is methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate.
What is the SMILES notation for methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate?
The canonical SMILES for methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate is COC(=O)C(C)(Cl)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate?
The InChIKey is YGKAVLRWWFZZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O7/c1-10(11,9(15)20-2)5-3-6(12(16)17)8(14)7(4-5)13(18)19/h3-4,14H,1-2H3.
What are the key properties of methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate?
methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate has a molecular weight of 304.64 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate is sourced from PubChem (CID 90826464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).