2-[(3-hydroxyanilino)methyl]-4-nitrophenol

C13H12N2O4 — CID 4246685

IUPAC2-[(3-hydroxyanilino)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNc2cccc(O)c2)c1
InChIInChI=1S/C13H12N2O4/c16-12-3-1-2-10(7-12)14-8-9-6-11(15(18)19)4-5-13(9)17/h1-7,14,16-17H,8H2
InChIKeyPDIDOROAESSGMH-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.62
Rot. Bonds4

About 2-[(3-hydroxyanilino)methyl]-4-nitrophenol

2-[(3-hydroxyanilino)methyl]-4-nitrophenol (PubChem CID 4246685) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[(3-hydroxyanilino)methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(3-hydroxyanilino)methyl]-4-nitrophenol
PubChem CID4246685
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-[(3-hydroxyanilino)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNc2cccc(O)c2)c1
InChIInChI=1S/C13H12N2O4/c16-12-3-1-2-10(7-12)14-8-9-6-11(15(18)19)4-5-13(9)17/h1-7,14,16-17H,8H2
InChIKeyPDIDOROAESSGMH-UHFFFAOYSA-N
XLogP2.62
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

Alpha-(meta-toluidino)-ortho-cresol
CID 3236648
2-((Ethylamino)methyl)-4-nitrophenol
CID 94665
Hydroxyethylaminomethyl-p-aminophenol
CID 21932464
2-Methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol
CID 44534641
2-Methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol
CID 44534644
2-Methyl-4-[[7-[(3-nitrophenyl)methylamino]heptylamino]methyl]phenol
CID 44534647
2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol
CID 122179926
4-(Dimethylamino)-2-({methyl[2-(4-nitrophenyl)ethyl]amino}methyl)phenol
CID 9880546
4-Dimethylamino-2-{[2-(4-nitro-phenyl)-ethylamino]-methyl}-phenol
CID 11483880
5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol
CID 71764830
3-(3-Hydroxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
CID 118735894
2-[(2-Chloroanilino)methyl]-4-nitrophenol
CID 142621653

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyanilino)methyl]-4-nitrophenol?
The IUPAC name of 2-[(3-hydroxyanilino)methyl]-4-nitrophenol (CID 4246685) is 2-[(3-hydroxyanilino)methyl]-4-nitrophenol.
What is the SMILES notation for 2-[(3-hydroxyanilino)methyl]-4-nitrophenol?
The canonical SMILES for 2-[(3-hydroxyanilino)methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(CNc2cccc(O)c2)c1.
What is the InChIKey of 2-[(3-hydroxyanilino)methyl]-4-nitrophenol?
The InChIKey is PDIDOROAESSGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-12-3-1-2-10(7-12)14-8-9-6-11(15(18)19)4-5-13(9)17/h1-7,14,16-17H,8H2.
What are the key properties of 2-[(3-hydroxyanilino)methyl]-4-nitrophenol?
2-[(3-hydroxyanilino)methyl]-4-nitrophenol has a molecular weight of 260.25 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxyanilino)methyl]-4-nitrophenol is sourced from PubChem (CID 4246685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).