4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid

C10H9NO5 — CID 170484016

IUPAC4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid
SMILESO=C(O)CC=Cc1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C10H9NO5/c12-9(13)6-2-4-7-3-1-5-8(10(7)14)11(15)16/h1-5,14H,6H2,(H,12,13)
InChIKeySNYOICIHNUUTNC-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.79
Rot. Bonds4

About 4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid

4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid (PubChem CID 170484016) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is 4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid
PubChem CID170484016
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid
SMILESO=C(O)CC=Cc1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C10H9NO5/c12-9(13)6-2-4-7-3-1-5-8(10(7)14)11(15)16/h1-5,14H,6H2,(H,12,13)
InChIKeySNYOICIHNUUTNC-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid 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 4-(2-hydroxy-3-nitrophenyl)but-3-enoate
CID 170501357
3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid
CID 53401649
2-[3-(methylamino)prop-1-enyl]-6-nitrophenol
CID 169474040
2-nitro-6-(2-phenylethenyl)phenol
CID 57159436
3-(2-hydroxy-3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 71324009
4-(3-nitro-2-pyridinyl)but-3-enoic acid
CID 170483530
4-(7-nitro-2H-indazol-3-yl)but-3-enoic acid
CID 170484352
2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol
CID 173446234
2-(methyliminomethyl)-6-nitrophenol
CID 4779353
CID 58418423
CID 58418423
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
2-nitro-6-(propyliminomethyl)phenol
CID 136693324

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid?
The IUPAC name of 4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid (CID 170484016) is 4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid.
What is the SMILES notation for 4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid?
The canonical SMILES for 4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid is O=C(O)CC=Cc1cccc([N+](=O)[O-])c1O.
What is the InChIKey of 4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid?
The InChIKey is SNYOICIHNUUTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c12-9(13)6-2-4-7-3-1-5-8(10(7)14)11(15)16/h1-5,14H,6H2,(H,12,13).
What are the key properties of 4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid?
4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid has a molecular weight of 223.18 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid is sourced from PubChem (CID 170484016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).