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

C15H12N2O2 — CID 142621586

IUPAC2-[(3-ethynylanilino)methyl]-5-nitrosophenol
SMILESC#Cc1cccc(NCc2ccc(N=O)cc2O)c1
InChIInChI=1S/C15H12N2O2/c1-2-11-4-3-5-13(8-11)16-10-12-6-7-14(17-19)9-15(12)18/h1,3-9,16,18H,10H2
InChIKeyHBDLGOBWXINDFQ-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.38
Rot. Bonds4

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

2-[(3-ethynylanilino)methyl]-5-nitrosophenol (PubChem CID 142621586) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[(3-ethynylanilino)methyl]-5-nitrosophenol.

Molecular Properties

Compound Name2-[(3-ethynylanilino)methyl]-5-nitrosophenol
PubChem CID142621586
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name2-[(3-ethynylanilino)methyl]-5-nitrosophenol
SMILESC#Cc1cccc(NCc2ccc(N=O)cc2O)c1
InChIInChI=1S/C15H12N2O2/c1-2-11-4-3-5-13(8-11)16-10-12-6-7-14(17-19)9-15(12)18/h1,3-9,16,18H,10H2
InChIKeyHBDLGOBWXINDFQ-UHFFFAOYSA-N
XLogP3.38
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile
CID 142621581
2-[(3-ethynylanilino)methyl]benzoic acid
CID 103230660
2-[(3-ethynylanilino)methyl]-4-methylphenol
CID 63322524
N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline
CID 30055580
4-[(3-ethynylanilino)methyl]-2,6-difluorophenol
CID 79887180
3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 104854412
3-ethynyl-N-(quinolin-4-ylmethyl)aniline
CID 63868765
N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline
CID 62699030
3-[(3-ethynylanilino)methyl]-4-fluorobenzamide
CID 28564172
N-[(2,3-dichlorophenyl)methyl]-3-ethynylaniline
CID 29053249
2-[(3-methoxyanilino)methyl]-4-nitrosophenol
CID 142621590
4-[(3-ethynylanilino)methyl]benzamide
CID 28564163

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethynylanilino)methyl]-5-nitrosophenol?
The IUPAC name of 2-[(3-ethynylanilino)methyl]-5-nitrosophenol (CID 142621586) is 2-[(3-ethynylanilino)methyl]-5-nitrosophenol.
What is the SMILES notation for 2-[(3-ethynylanilino)methyl]-5-nitrosophenol?
The canonical SMILES for 2-[(3-ethynylanilino)methyl]-5-nitrosophenol is C#Cc1cccc(NCc2ccc(N=O)cc2O)c1.
What is the InChIKey of 2-[(3-ethynylanilino)methyl]-5-nitrosophenol?
The InChIKey is HBDLGOBWXINDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-2-11-4-3-5-13(8-11)16-10-12-6-7-14(17-19)9-15(12)18/h1,3-9,16,18H,10H2.
What are the key properties of 2-[(3-ethynylanilino)methyl]-5-nitrosophenol?
2-[(3-ethynylanilino)methyl]-5-nitrosophenol has a molecular weight of 252.27 g/mol, XLogP of 3.38, 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-nitrosophenol is sourced from PubChem (CID 142621586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).