2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol

C15H10N2O3 — CID 142621598

IUPAC2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol
SMILESC#Cc1cccc(/N=C/c2ccc([N+](=O)[O-])cc2O)c1
InChIInChI=1S/C15H10N2O3/c1-2-11-4-3-5-13(8-11)16-10-12-6-7-14(17(19)20)9-15(12)18/h1,3-10,18H/b16-10+
InChIKeyYCBHKBVNHVKYTA-MHWRWJLKSA-N
MW266.26 g/mol
LogP3.03
Rot. Bonds3

About 2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol

2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol (PubChem CID 142621598) has the molecular formula C15H10N2O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol.

Molecular Properties

Compound Name2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol
PubChem CID142621598
Molecular FormulaC15H10N2O3
Molecular Weight266.26 g/mol
Exact Mass266.07
IUPAC Name2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol
SMILESC#Cc1cccc(/N=C/c2ccc([N+](=O)[O-])cc2O)c1
InChIInChI=1S/C15H10N2O3/c1-2-11-4-3-5-13(8-11)16-10-12-6-7-14(17(19)20)9-15(12)18/h1,3-10,18H/b16-10+
InChIKeyYCBHKBVNHVKYTA-MHWRWJLKSA-N
XLogP3.03
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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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Related Compounds

2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene
CID 89270912
2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate
CID 6933705
3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile
CID 794489
2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol
CID 135855366
2-[(4,6-dimethylpyrimidin-2-yl)iminomethyl]-5-nitrophenol
CID 135548956
N-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]acetamide
CID 758520
1-(2,3-dichlorophenyl)-N-(3-nitrophenyl)methanimine
CID 794832
2,4-dibromo-6-[(3-nitrophenyl)iminomethyl]phenol
CID 1286595
bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium)
CID 135423433
4-nitro-2-[(3-piperidin-1-ylsulfonylphenyl)iminomethyl]phenol
CID 135595201
2-[(2,4-dinitrophenyl)methylideneamino]phenol
CID 102417808
zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate)
CID 139056549

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol?
The IUPAC name of 2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol (CID 142621598) is 2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol.
What is the SMILES notation for 2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol?
The canonical SMILES for 2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol is C#Cc1cccc(/N=C/c2ccc([N+](=O)[O-])cc2O)c1.
What is the InChIKey of 2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol?
The InChIKey is YCBHKBVNHVKYTA-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H10N2O3/c1-2-11-4-3-5-13(8-11)16-10-12-6-7-14(17(19)20)9-15(12)18/h1,3-10,18H/b16-10+.
What are the key properties of 2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol?
2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol has a molecular weight of 266.26 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol is sourced from PubChem (CID 142621598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).