2-(anilinomethyl)-4-nitrophenol

C13H12N2O3 — CID 13082708

IUPAC2-(anilinomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNc2ccccc2)c1
InChIInChI=1S/C13H12N2O3/c16-13-7-6-12(15(17)18)8-10(13)9-14-11-4-2-1-3-5-11/h1-8,14,16H,9H2
InChIKeyFWXOEZINGSJLSE-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.91
Rot. Bonds4

About 2-(anilinomethyl)-4-nitrophenol

2-(anilinomethyl)-4-nitrophenol (PubChem CID 13082708) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-(anilinomethyl)-4-nitrophenol.

Molecular Properties

Compound Name2-(anilinomethyl)-4-nitrophenol
PubChem CID13082708
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-(anilinomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNc2ccccc2)c1
InChIInChI=1S/C13H12N2O3/c16-13-7-6-12(15(17)18)8-10(13)9-14-11-4-2-1-3-5-11/h1-8,14,16H,9H2
InChIKeyFWXOEZINGSJLSE-UHFFFAOYSA-N
XLogP2.91
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.91
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'}

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Related Compounds

4-(Benzylamino)phenol
CID 7637
Alpha-(meta-toluidino)-ortho-cresol
CID 3236648
Alpha-(para-toluidino)-ortho-cresol
CID 4114014
4-Amino-2-((Diethylamino)Methyl)Phenol
CID 408991
4-Acetamido-2-diethylaminomethylphenol
CID 224175
2-((Ethylamino)methyl)-4-nitrophenol
CID 94665
Phenol, 4-[(phenylmethyl)amino]-, hydrochloride (1:1)
CID 16738613
2-(Anilinomethyl)phenol
CID 220804
2-(((4-Methoxyphenyl)amino)methyl)phenol
CID 269972
2-(((4-Fluorophenyl)Amino)Methyl)Phenol
CID 855073
Hydroxyethylaminomethyl-p-aminophenol
CID 21932464
2-(1-Azepanylmethyl)-4-nitrophenol
CID 782877

Frequently Asked Questions

What is the IUPAC name of 2-(anilinomethyl)-4-nitrophenol?
The IUPAC name of 2-(anilinomethyl)-4-nitrophenol (CID 13082708) is 2-(anilinomethyl)-4-nitrophenol.
What is the SMILES notation for 2-(anilinomethyl)-4-nitrophenol?
The canonical SMILES for 2-(anilinomethyl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(CNc2ccccc2)c1.
What is the InChIKey of 2-(anilinomethyl)-4-nitrophenol?
The InChIKey is FWXOEZINGSJLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-13-7-6-12(15(17)18)8-10(13)9-14-11-4-2-1-3-5-11/h1-8,14,16H,9H2.
What are the key properties of 2-(anilinomethyl)-4-nitrophenol?
2-(anilinomethyl)-4-nitrophenol has a molecular weight of 244.25 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anilinomethyl)-4-nitrophenol is sourced from PubChem (CID 13082708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).