methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate

C11H11NO5 — CID 11851255

IUPACmethyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)CO
InChIInChI=1S/C11H11NO5/c1-17-11(14)9(7-13)5-8-3-2-4-10(6-8)12(15)16/h2-6,13H,7H2,1H3/b9-5+
InChIKeyUBIPTUIVUDSFGE-WEVVVXLNSA-N
MW237.21 g/mol
LogP1.14
Rot. Bonds4

About methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate

methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 11851255) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID11851255
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Namemethyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)CO
InChIInChI=1S/C11H11NO5/c1-17-11(14)9(7-13)5-8-3-2-4-10(6-8)12(15)16/h2-6,13H,7H2,1H3/b9-5+
InChIKeyUBIPTUIVUDSFGE-WEVVVXLNSA-N
XLogP1.14
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 ≤ 51.14
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'}

Analyze methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
CID 59654824
methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 134918559
methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate
CID 24767611
methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 54086739
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
methyl (E)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 5415762
methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 887235
2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 6211746
(E)-2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide
CID 6232705
2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide
CID 4926309

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate (CID 11851255) is methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate is COC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)CO.
What is the InChIKey of methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is UBIPTUIVUDSFGE-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H11NO5/c1-17-11(14)9(7-13)5-8-3-2-4-10(6-8)12(15)16/h2-6,13H,7H2,1H3/b9-5+.
What are the key properties of methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate?
methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 237.21 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 11851255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).