4-(benzylamino)-3-nitrophenol

C13H12N2O3 — CID 24873461

IUPAC4-(benzylamino)-3-nitrophenol
SMILESO=[N+]([O-])c1cc(O)ccc1NCc1ccccc1
InChIInChI=1S/C13H12N2O3/c16-11-6-7-12(13(8-11)15(17)18)14-9-10-4-2-1-3-5-10/h1-8,14,16H,9H2
InChIKeyGMUQDMZQPPHHCU-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.91
Rot. Bonds4

About 4-(benzylamino)-3-nitrophenol

4-(benzylamino)-3-nitrophenol (PubChem CID 24873461) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-(benzylamino)-3-nitrophenol.

Molecular Properties

Compound Name4-(benzylamino)-3-nitrophenol
PubChem CID24873461
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name4-(benzylamino)-3-nitrophenol
SMILESO=[N+]([O-])c1cc(O)ccc1NCc1ccccc1
InChIInChI=1S/C13H12N2O3/c16-11-6-7-12(13(8-11)15(17)18)14-9-10-4-2-1-3-5-10/h1-8,14,16H,9H2
InChIKeyGMUQDMZQPPHHCU-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': 'hydroquinone', '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

HC Orange No. 1
CID 3846708
4-Hydroxypropylamino-3-Nitrophenol
CID 5463795
4-[(2-Hydroxyethyl)amino]-3-nitrophenol
CID 5488102
N-(4-hydroxy-2-nitrophenyl)acetamide
CID 4024832
2-[(4-Nitroanilino)methyl]phenol
CID 292088
2-(Anilinomethyl)-4-nitrophenol
CID 13082708
3-[2,6-Dinitro-4-(trifluoromethyl)anilino]phenol
CID 3107881
4-[(4-Nitroanilino)methyl]phenol
CID 43226460
2-Hydroxy-N-(3-hydroxyphenyl)-5-nitrobenzylamine
CID 4246685
2-[(3-Ethynylanilino)methyl]-5-nitrophenol
CID 142621686
4-Nitro-2-[[3-(trifluoromethyl)anilino]methyl]phenol
CID 142621724
4-Nitro-2-[[2-(trifluoromethyl)anilino]methyl]phenol
CID 142621759

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-3-nitrophenol?
The IUPAC name of 4-(benzylamino)-3-nitrophenol (CID 24873461) is 4-(benzylamino)-3-nitrophenol.
What is the SMILES notation for 4-(benzylamino)-3-nitrophenol?
The canonical SMILES for 4-(benzylamino)-3-nitrophenol is O=[N+]([O-])c1cc(O)ccc1NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-3-nitrophenol?
The InChIKey is GMUQDMZQPPHHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-11-6-7-12(13(8-11)15(17)18)14-9-10-4-2-1-3-5-10/h1-8,14,16H,9H2.
What are the key properties of 4-(benzylamino)-3-nitrophenol?
4-(benzylamino)-3-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 4-(benzylamino)-3-nitrophenol is sourced from PubChem (CID 24873461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).