methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate

C11H12ClNO6 — CID 171896037

IUPACmethyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClNO6/c1-19-10(15)5-9(14)11(16)6-2-3-7(12)8(4-6)13(17)18/h2-4,9,11,14,16H,5H2,1H3
InChIKeyRHQOCFJRYOGHIO-UHFFFAOYSA-N
MW289.67 g/mol
LogP1.21
Rot. Bonds5

About methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate

methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate (PubChem CID 171896037) has the molecular formula C11H12ClNO6 and a molecular weight of 289.67 g/mol. Its IUPAC name is methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
PubChem CID171896037
Molecular FormulaC11H12ClNO6
Molecular Weight289.67 g/mol
Exact Mass289.04
IUPAC Namemethyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClNO6/c1-19-10(15)5-9(14)11(16)6-2-3-7(12)8(4-6)13(17)18/h2-4,9,11,14,16H,5H2,1H3
InChIKeyRHQOCFJRYOGHIO-UHFFFAOYSA-N
XLogP1.21
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.67
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
CID 82348833
methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896283
ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate
CID 171897881
3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide
CID 171899886
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895962
4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol
CID 171879912
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol
CID 171268516
benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888872
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid
CID 171898295

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate (CID 171896037) is methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate?
The InChIKey is RHQOCFJRYOGHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO6/c1-19-10(15)5-9(14)11(16)6-2-3-7(12)8(4-6)13(17)18/h2-4,9,11,14,16H,5H2,1H3.
What are the key properties of methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate?
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate has a molecular weight of 289.67 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).