methyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate

C13H13NO5 — CID 68675542

IUPACmethyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate
SMILESCC#CC(CC(=O)OC)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13NO5/c1-3-4-9(8-13(16)19-2)10-5-6-12(15)11(7-10)14(17)18/h5-7,9,15H,8H2,1-2H3
InChIKeyVRBMLWXBHNHRDV-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.97
Rot. Bonds4

About methyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate

methyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate (PubChem CID 68675542) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate
PubChem CID68675542
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Namemethyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate
SMILESCC#CC(CC(=O)OC)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13NO5/c1-3-4-9(8-13(16)19-2)10-5-6-12(15)11(7-10)14(17)18/h5-7,9,15H,8H2,1-2H3
InChIKeyVRBMLWXBHNHRDV-UHFFFAOYSA-N
XLogP1.97
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.97
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate
CID 171199968
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate
CID 138740201
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate
CID 171866600
methyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate
CID 144688817
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate
CID 138740324
1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
CID 171872801
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol
CID 171199962
methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
CID 82348833
methyl 3-[4-[[1-(methoxymethyl)cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 123183843

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate?
The IUPAC name of methyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate (CID 68675542) is methyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate.
What is the SMILES notation for methyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate?
The canonical SMILES for methyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate is CC#CC(CC(=O)OC)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate?
The InChIKey is VRBMLWXBHNHRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-3-4-9(8-13(16)19-2)10-5-6-12(15)11(7-10)14(17)18/h5-7,9,15H,8H2,1-2H3.
What are the key properties of methyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate?
methyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate has a molecular weight of 263.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate is sourced from PubChem (CID 68675542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).