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

C12H13NO5 — CID 10729402

IUPACethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
SMILESCCOC(=O)C(=C)C(C1=CC=C(C=C1)[N+](=O)[O-])O
InChIInChI=1S/C12H13NO5/c1-3-18-12(15)8(2)11(14)9-4-6-10(7-5-9)13(16)17/h4-7,11,14H,2-3H2,1H3
InChIKeyDDQALSNJEWPUNB-UHFFFAOYSA-N
MW251.23 g/mol
LogP1.70
Rot. Bonds5

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

Ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate (PubChem CID 10729402) has the molecular formula C12H13NO5 and a molecular weight of 251.23 g/mol. Its IUPAC name is ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound NameEthyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
PubChem CID10729402
Molecular FormulaC12H13NO5
Molecular Weight251.23 g/mol
Exact Mass251.08
IUPAC Nameethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
SMILESCCOC(=O)C(=C)C(C1=CC=C(C=C1)[N+](=O)[O-])O
InChIInChI=1S/C12H13NO5/c1-3-18-12(15)8(2)11(14)9-4-6-10(7-5-9)13(16)17/h4-7,11,14H,2-3H2,1H3
InChIKeyDDQALSNJEWPUNB-UHFFFAOYSA-N
XLogP1.70
TPSA92.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity328

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 51.70
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

Ethyl 4-nitrobenzoate
CID 7457
Benzenemethanol, 4-nitro-, 1-acetate
CID 12094
Benzyl alcohol, p-nitro-, benzoate
CID 97533
Butyl 4-nitrobenzoate
CID 67121
2H-Pyran-2,4(3H)-dione, dihydro-3,3,5,5-tetramethyl-6-(4-nitrophenyl)-
CID 550685
Benzoic acid, 4-nitro-, octyl ester
CID 80997
Tert-butyl 4-nitrobenzoate
CID 283005
Glycidyl 4-nitrobenzoate, (S)-
CID 146568
3,3,5-Trimethyl-6-(4-nitrophenyl)oxane-2,4-dione
CID 2905521
5-Ethyl-3,3-dimethyl-6-(4-nitro-phenyl)-dihydro-pyran-2,4-dione
CID 3142960
Ethyl beta-hydroxy-alpha-methylene-2-nitrobenzenepropanoate
CID 11482110
3-Buten-2-one, 3-[hydroxy(4-nitrophenyl)methyl]-
CID 11138668

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of Ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate (CID 10729402) is ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for Ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for Ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate is CCOC(=O)C(=C)C(C1=CC=C(C=C1)[N+](=O)[O-])O.
What is the InChIKey of Ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is DDQALSNJEWPUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-3-18-12(15)8(2)11(14)9-4-6-10(7-5-9)13(16)17/h4-7,11,14H,2-3H2,1H3.
What are the key properties of Ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
Ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 251.23 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 10729402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).