2-cyano-3-[4-nitro-3-(oxolan-3-yloxy)anilino]prop-2-enoic acid

C14H13N3O6 — CID 89496284

IUPAC2-cyano-3-[4-nitro-3-(oxolan-3-yloxy)anilino]prop-2-enoic acid
SMILESN#CC(=CNc1ccc([N+](=O)[O-])c(OC2CCOC2)c1)C(=O)O
InChIInChI=1S/C14H13N3O6/c15-6-9(14(18)19)7-16-10-1-2-12(17(20)21)13(5-10)23-11-3-4-22-8-11/h1-2,5,7,11,16H,3-4,8H2,(H,18,19)
InChIKeyGUOVVXMQILKCNP-UHFFFAOYSA-N
MW319.27 g/mol
LogP1.67
Rot. Bonds6

About 2-cyano-3-[4-nitro-3-(oxolan-3-yloxy)anilino]prop-2-enoic acid

2-cyano-3-[4-nitro-3-(oxolan-3-yloxy)anilino]prop-2-enoic acid (PubChem CID 89496284) has the molecular formula C14H13N3O6 and a molecular weight of 319.27 g/mol. Its IUPAC name is 2-cyano-3-[4-nitro-3-(oxolan-3-yloxy)anilino]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[4-nitro-3-(oxolan-3-yloxy)anilino]prop-2-enoic acid
PubChem CID89496284
Molecular FormulaC14H13N3O6
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Name2-cyano-3-[4-nitro-3-(oxolan-3-yloxy)anilino]prop-2-enoic acid
SMILESN#CC(=CNc1ccc([N+](=O)[O-])c(OC2CCOC2)c1)C(=O)O
InChIInChI=1S/C14H13N3O6/c15-6-9(14(18)19)7-16-10-1-2-12(17(20)21)13(5-10)23-11-3-4-22-8-11/h1-2,5,7,11,16H,3-4,8H2,(H,18,19)
InChIKeyGUOVVXMQILKCNP-UHFFFAOYSA-N
XLogP1.67
TPSA134.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-cyano-3-[4-nitro-3-(oxolan-3-yloxy)anilino]prop-2-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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-nitro-3-(oxolan-3-yloxy)anilino]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[4-nitro-3-(oxolan-3-yloxy)anilino]prop-2-enoic acid (CID 89496284) is 2-cyano-3-[4-nitro-3-(oxolan-3-yloxy)anilino]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[4-nitro-3-(oxolan-3-yloxy)anilino]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[4-nitro-3-(oxolan-3-yloxy)anilino]prop-2-enoic acid is N#CC(=CNc1ccc([N+](=O)[O-])c(OC2CCOC2)c1)C(=O)O.
What is the InChIKey of 2-cyano-3-[4-nitro-3-(oxolan-3-yloxy)anilino]prop-2-enoic acid?
The InChIKey is GUOVVXMQILKCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O6/c15-6-9(14(18)19)7-16-10-1-2-12(17(20)21)13(5-10)23-11-3-4-22-8-11/h1-2,5,7,11,16H,3-4,8H2,(H,18,19).
What are the key properties of 2-cyano-3-[4-nitro-3-(oxolan-3-yloxy)anilino]prop-2-enoic acid?
2-cyano-3-[4-nitro-3-(oxolan-3-yloxy)anilino]prop-2-enoic acid has a molecular weight of 319.27 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-nitro-3-(oxolan-3-yloxy)anilino]prop-2-enoic acid is sourced from PubChem (CID 89496284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).