methyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate

C11H11NO5 — CID 11368377

IUPACmethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO5/c1-7(11(14)17-2)10(13)8-3-5-9(6-4-8)12(15)16/h3-6,10,13H,1H2,2H3
InChIKeyQMALDNNWRVBOJW-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.36
Rot. Bonds4

About methyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate

methyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate (PubChem CID 11368377) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is methyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
PubChem CID11368377
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Namemethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO5/c1-7(11(14)17-2)10(13)8-3-5-9(6-4-8)12(15)16/h3-6,10,13H,1H2,2H3
InChIKeyQMALDNNWRVBOJW-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate (CID 11368377) is methyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is QMALDNNWRVBOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-7(11(14)17-2)10(13)8-3-5-9(6-4-8)12(15)16/h3-6,10,13H,1H2,2H3.
What are the key properties of methyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
methyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 237.21 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 11368377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).