2-[(3-ethynylanilino)methyl]-5-nitrophenol

C15H12N2O3 — CID 142621686

IUPAC2-[(3-ethynylanilino)methyl]-5-nitrophenol
SMILESC#Cc1cccc(NCc2ccc([N+](=O)[O-])cc2O)c1
InChIInChI=1S/C15H12N2O3/c1-2-11-4-3-5-13(8-11)16-10-12-6-7-14(17(19)20)9-15(12)18/h1,3-9,16,18H,10H2
InChIKeyAXIZCEPROWGYII-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.89
Rot. Bonds4

About 2-[(3-ethynylanilino)methyl]-5-nitrophenol

2-[(3-ethynylanilino)methyl]-5-nitrophenol (PubChem CID 142621686) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[(3-ethynylanilino)methyl]-5-nitrophenol.

Molecular Properties

Compound Name2-[(3-ethynylanilino)methyl]-5-nitrophenol
PubChem CID142621686
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name2-[(3-ethynylanilino)methyl]-5-nitrophenol
SMILESC#Cc1cccc(NCc2ccc([N+](=O)[O-])cc2O)c1
InChIInChI=1S/C15H12N2O3/c1-2-11-4-3-5-13(8-11)16-10-12-6-7-14(17(19)20)9-15(12)18/h1,3-9,16,18H,10H2
InChIKeyAXIZCEPROWGYII-UHFFFAOYSA-N
XLogP2.89
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethynylanilino)methyl]-5-nitrophenol?
The IUPAC name of 2-[(3-ethynylanilino)methyl]-5-nitrophenol (CID 142621686) is 2-[(3-ethynylanilino)methyl]-5-nitrophenol.
What is the SMILES notation for 2-[(3-ethynylanilino)methyl]-5-nitrophenol?
The canonical SMILES for 2-[(3-ethynylanilino)methyl]-5-nitrophenol is C#Cc1cccc(NCc2ccc([N+](=O)[O-])cc2O)c1.
What is the InChIKey of 2-[(3-ethynylanilino)methyl]-5-nitrophenol?
The InChIKey is AXIZCEPROWGYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-2-11-4-3-5-13(8-11)16-10-12-6-7-14(17(19)20)9-15(12)18/h1,3-9,16,18H,10H2.
What are the key properties of 2-[(3-ethynylanilino)methyl]-5-nitrophenol?
2-[(3-ethynylanilino)methyl]-5-nitrophenol has a molecular weight of 268.27 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethynylanilino)methyl]-5-nitrophenol is sourced from PubChem (CID 142621686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).