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

C11H11NO5 — CID 10868320

IUPACmethyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO5/c1-7(11(14)17-2)10(13)8-5-3-4-6-9(8)12(15)16/h3-6,10,13H,1H2,2H3
InChIKeyQYEGBSLVNHSHFX-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.36
Rot. Bonds4

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

methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate (PubChem CID 10868320) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate
PubChem CID10868320
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Namemethyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO5/c1-7(11(14)17-2)10(13)8-5-3-4-6-9(8)12(15)16/h3-6,10,13H,1H2,2H3
InChIKeyQYEGBSLVNHSHFX-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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Related Compounds

CID 11482110
CID 11482110
CID 122662623
CID 122662623
CID 11138668
CID 11138668
CID 10868319
CID 10868319
CID 11368377
CID 11368377
CID 11817580
CID 11817580
CID 54577183
CID 54577183
CID 54772041
CID 54772041
CID 54772042
CID 54772042
CID 242282
CID 242282
CID 16758565
CID 16758565
CID 54577182
CID 54577182

Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate (CID 10868320) is methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is QYEGBSLVNHSHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-7(11(14)17-2)10(13)8-5-3-4-6-9(8)12(15)16/h3-6,10,13H,1H2,2H3.
What are the key properties of methyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate?
methyl 2-[hydroxy-(2-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-(2-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 10868320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).