methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate

C11H9NO6 — CID 10800718

IUPACmethyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1cccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C11H9NO6/c1-18-10(15)6-5-8(13)7-3-2-4-9(14)11(7)12(16)17/h2-6,14H,1H3/b6-5+
InChIKeyHNATUFITVBWQHT-AATRIKPKSA-N
MW251.19 g/mol
LogP1.21
Rot. Bonds4

About methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate

methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate (PubChem CID 10800718) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate
PubChem CID10800718
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Namemethyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1cccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C11H9NO6/c1-18-10(15)6-5-8(13)7-3-2-4-9(14)11(7)12(16)17/h2-6,14H,1H3/b6-5+
InChIKeyHNATUFITVBWQHT-AATRIKPKSA-N
XLogP1.21
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 4-(3-nitrophenyl)-4-oxobut-2-enoate
CID 165356420
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate
CID 82550154
1-(3-hydroxy-2-nitrophenyl)propan-1-one
CID 21450264
dimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate
CID 126622202
lead(2+);2-nitrobenzene-1,3-diol
CID 21125062
methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
CID 82550916
methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
CID 58288194
methyl 4-hydroxy-2-methyl-3-nitrobenzoate
CID 141461433
methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate
CID 82553044
methyl 2-bromo-4-hydroxy-3-nitrobenzoate
CID 169449296
methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate
CID 175313586

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate (CID 10800718) is methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)c1cccc(O)c1[N+](=O)[O-].
What is the InChIKey of methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate?
The InChIKey is HNATUFITVBWQHT-AATRIKPKSA-N. The full InChI is InChI=1S/C11H9NO6/c1-18-10(15)6-5-8(13)7-3-2-4-9(14)11(7)12(16)17/h2-6,14H,1H3/b6-5+.
What are the key properties of methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate?
methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate has a molecular weight of 251.19 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 10800718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).