4-[(2,4-dinitroanilino)methyl]phenol

C13H11N3O5 — CID 46530969

IUPAC4-[(2,4-dinitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1ccc(NCc2ccc(O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O5/c17-11-4-1-9(2-5-11)8-14-12-6-3-10(15(18)19)7-13(12)16(20)21/h1-7,14,17H,8H2
InChIKeyZLNKLQVRGMNCSF-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.82
Rot. Bonds5

About 4-[(2,4-dinitroanilino)methyl]phenol

4-[(2,4-dinitroanilino)methyl]phenol (PubChem CID 46530969) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 4-[(2,4-dinitroanilino)methyl]phenol.

Molecular Properties

Compound Name4-[(2,4-dinitroanilino)methyl]phenol
PubChem CID46530969
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name4-[(2,4-dinitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1ccc(NCc2ccc(O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O5/c17-11-4-1-9(2-5-11)8-14-12-6-3-10(15(18)19)7-13(12)16(20)21/h1-7,14,17H,8H2
InChIKeyZLNKLQVRGMNCSF-UHFFFAOYSA-N
XLogP2.82
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(2,4-dinitroanilino)methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-fluorophenyl)methylamino]-3-nitrophenol
CID 43750808
4-[(2-nitroanilino)methyl]phenol
CID 43425831
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734
N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
CID 5031170
4-[(5-chloro-2-nitroanilino)methyl]phenol
CID 43685982
2-(2,4-dinitroanilino)acetate
CID 4738135
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
4-[[2-[(4-nitrophenyl)methyl]hydrazinyl]methyl]phenol
CID 57008616
3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol
CID 66410058
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133297899
2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol
CID 136575248
3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol
CID 104858610

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dinitroanilino)methyl]phenol?
The IUPAC name of 4-[(2,4-dinitroanilino)methyl]phenol (CID 46530969) is 4-[(2,4-dinitroanilino)methyl]phenol.
What is the SMILES notation for 4-[(2,4-dinitroanilino)methyl]phenol?
The canonical SMILES for 4-[(2,4-dinitroanilino)methyl]phenol is O=[N+]([O-])c1ccc(NCc2ccc(O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2,4-dinitroanilino)methyl]phenol?
The InChIKey is ZLNKLQVRGMNCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c17-11-4-1-9(2-5-11)8-14-12-6-3-10(15(18)19)7-13(12)16(20)21/h1-7,14,17H,8H2.
What are the key properties of 4-[(2,4-dinitroanilino)methyl]phenol?
4-[(2,4-dinitroanilino)methyl]phenol has a molecular weight of 289.25 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dinitroanilino)methyl]phenol is sourced from PubChem (CID 46530969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).