2-[(acridin-9-ylamino)methyl]-4-nitrophenol

C20H15N3O3 — CID 45103228

IUPAC2-[(acridin-9-ylamino)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C20H15N3O3/c24-19-10-9-14(23(25)26)11-13(19)12-21-20-15-5-1-3-7-17(15)22-18-8-4-2-6-16(18)20/h1-11,24H,12H2,(H,21,22)
InChIKeyUVTRYSJXIIGKFI-UHFFFAOYSA-N
MW345.36 g/mol
LogP4.61
Rot. Bonds4

About 2-[(acridin-9-ylamino)methyl]-4-nitrophenol

2-[(acridin-9-ylamino)methyl]-4-nitrophenol (PubChem CID 45103228) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[(acridin-9-ylamino)methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(acridin-9-ylamino)methyl]-4-nitrophenol
PubChem CID45103228
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name2-[(acridin-9-ylamino)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C20H15N3O3/c24-19-10-9-14(23(25)26)11-13(19)12-21-20-15-5-1-3-7-17(15)22-18-8-4-2-6-16(18)20/h1-11,24H,12H2,(H,21,22)
InChIKeyUVTRYSJXIIGKFI-UHFFFAOYSA-N
XLogP4.61
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
2-[(2-chloroanilino)methyl]-4-nitrophenol
CID 142621653
N-[(2-hydroxy-5-nitrophenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 24686061
1-[(acridin-9-ylamino)methyl]naphthalen-2-ol
CID 52939432
2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid
CID 174571987
N-[(2-hydroxy-5-nitrophenyl)methyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 46521650
3-nitroacridin-9-amine
CID 26592
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol
CID 3812937
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
1-(2-hydroxy-5-nitrophenyl)-N-phenylmethanesulfonamide
CID 57323610
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153

Frequently Asked Questions

What is the IUPAC name of 2-[(acridin-9-ylamino)methyl]-4-nitrophenol?
The IUPAC name of 2-[(acridin-9-ylamino)methyl]-4-nitrophenol (CID 45103228) is 2-[(acridin-9-ylamino)methyl]-4-nitrophenol.
What is the SMILES notation for 2-[(acridin-9-ylamino)methyl]-4-nitrophenol?
The canonical SMILES for 2-[(acridin-9-ylamino)methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(CNc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of 2-[(acridin-9-ylamino)methyl]-4-nitrophenol?
The InChIKey is UVTRYSJXIIGKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c24-19-10-9-14(23(25)26)11-13(19)12-21-20-15-5-1-3-7-17(15)22-18-8-4-2-6-16(18)20/h1-11,24H,12H2,(H,21,22).
What are the key properties of 2-[(acridin-9-ylamino)methyl]-4-nitrophenol?
2-[(acridin-9-ylamino)methyl]-4-nitrophenol has a molecular weight of 345.36 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(acridin-9-ylamino)methyl]-4-nitrophenol is sourced from PubChem (CID 45103228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).