2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoic acid

C10H9NO5 — CID 101133168

IUPAC2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO5/c1-6(10(13)14)9(12)7-2-4-8(5-3-7)11(15)16/h2-5,9,12H,1H2,(H,13,14)
InChIKeyZXTFOXFRAQXTIC-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.27
Rot. Bonds4

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

2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoic acid (PubChem CID 101133168) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoic acid
PubChem CID101133168
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO5/c1-6(10(13)14)9(12)7-2-4-8(5-3-7)11(15)16/h2-5,9,12H,1H2,(H,13,14)
InChIKeyZXTFOXFRAQXTIC-UHFFFAOYSA-N
XLogP1.27
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoic acid (CID 101133168) is 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoic acid is C=C(C(=O)O)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoic acid?
The InChIKey is ZXTFOXFRAQXTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c1-6(10(13)14)9(12)7-2-4-8(5-3-7)11(15)16/h2-5,9,12H,1H2,(H,13,14).
What are the key properties of 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoic acid?
2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoic acid has a molecular weight of 223.18 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 101133168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).