methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate

C11H11NO5 — CID 170501357

IUPACmethyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C11H11NO5/c1-17-10(13)7-3-5-8-4-2-6-9(11(8)14)12(15)16/h2-6,14H,7H2,1H3
InChIKeyILZCSBMXCKHONV-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.88
Rot. Bonds4

About methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate

methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate (PubChem CID 170501357) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate
PubChem CID170501357
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Namemethyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C11H11NO5/c1-17-10(13)7-3-5-8-4-2-6-9(11(8)14)12(15)16/h2-6,14H,7H2,1H3
InChIKeyILZCSBMXCKHONV-UHFFFAOYSA-N
XLogP1.88
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.88
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

4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid
CID 170484016
2-[3-(methylamino)prop-1-enyl]-6-nitrophenol
CID 169474040
methyl 4-(3-nitro-2-pyridinyl)but-3-enoate
CID 170500856
methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate
CID 170501542
3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid
CID 53401649
methyl 4-(5-nitroquinolin-8-yl)but-3-enoate
CID 170501830
methyl 4-(2-amino-3-methylphenyl)but-3-enoate
CID 170500603
methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate
CID 170501855
2-nitro-6-(2-phenylethenyl)phenol
CID 57159436
methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
CID 170500422
3-(2-hydroxy-3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 71324009
2-(methyliminomethyl)-6-nitrophenol
CID 4779353

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate?
The IUPAC name of methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate (CID 170501357) is methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate?
The canonical SMILES for methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate is COC(=O)CC=Cc1cccc([N+](=O)[O-])c1O.
What is the InChIKey of methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate?
The InChIKey is ILZCSBMXCKHONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-17-10(13)7-3-5-8-4-2-6-9(11(8)14)12(15)16/h2-6,14H,7H2,1H3.
What are the key properties of methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate?
methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate has a molecular weight of 237.21 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate is sourced from PubChem (CID 170501357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).