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

C12H13NO6 — CID 54768688

IUPAC2-hydroxyethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO6/c1-8(12(16)19-7-6-14)11(15)9-2-4-10(5-3-9)13(17)18/h2-5,11,14-15H,1,6-7H2
InChIKeyACUUYDSAQVNMOQ-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.72
Rot. Bonds6

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

2-hydroxyethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate (PubChem CID 54768688) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
PubChem CID54768688
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name2-hydroxyethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO6/c1-8(12(16)19-7-6-14)11(15)9-2-4-10(5-3-9)13(17)18/h2-5,11,14-15H,1,6-7H2
InChIKeyACUUYDSAQVNMOQ-UHFFFAOYSA-N
XLogP0.72
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
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'}

Analyze 2-hydroxyethyl 2-[hydroxy-(4-nitrophenyl)methyl]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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of 2-hydroxyethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate (CID 54768688) is 2-hydroxyethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for 2-hydroxyethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)OCCO)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-hydroxyethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is ACUUYDSAQVNMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-8(12(16)19-7-6-14)11(15)9-2-4-10(5-3-9)13(17)18/h2-5,11,14-15H,1,6-7H2.
What are the key properties of 2-hydroxyethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
2-hydroxyethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 267.24 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 54768688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).