(1S)-2-(2,4-dinitroanilino)-1-phenylethanol

C14H13N3O5 — CID 9311814

IUPAC(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
SMILESO=[N+]([O-])c1ccc(NC[C@@H](O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O5/c18-14(10-4-2-1-3-5-10)9-15-12-7-6-11(16(19)20)8-13(12)17(21)22/h1-8,14-15,18H,9H2/t14-/m1/s1
InChIKeyJWMNCOYNGTXASF-CQSZACIVSA-N
MW303.27 g/mol
LogP2.65
Rot. Bonds6

About (1S)-2-(2,4-dinitroanilino)-1-phenylethanol

(1S)-2-(2,4-dinitroanilino)-1-phenylethanol (PubChem CID 9311814) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is (1S)-2-(2,4-dinitroanilino)-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
PubChem CID9311814
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
SMILESO=[N+]([O-])c1ccc(NC[C@@H](O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O5/c18-14(10-4-2-1-3-5-10)9-15-12-7-6-11(16(19)20)8-13(12)17(21)22/h1-8,14-15,18H,9H2/t14-/m1/s1
InChIKeyJWMNCOYNGTXASF-CQSZACIVSA-N
XLogP2.65
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.65
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 (1S)-2-(2,4-dinitroanilino)-1-phenylethanol 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

2-(2-amino-4-nitroanilino)-1-phenylethanol
CID 62508279
2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol
CID 47051887
N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide
CID 9311864
2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol
CID 66111249
5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
CID 115500143
1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea
CID 99702023
2-(2,4-dinitroanilino)acetate
CID 4738135
2-(4-methyl-3-nitroanilino)-1-phenylethanol
CID 60720529
2-(3-methyl-5-nitroanilino)-1-phenylethanol
CID 115981217
N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 24679825
3-(2,4-dinitroanilino)-1-phenylbutan-2-ol
CID 133400322
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(2,4-dinitroanilino)-1-phenylethanol?
The IUPAC name of (1S)-2-(2,4-dinitroanilino)-1-phenylethanol (CID 9311814) is (1S)-2-(2,4-dinitroanilino)-1-phenylethanol.
What is the SMILES notation for (1S)-2-(2,4-dinitroanilino)-1-phenylethanol?
The canonical SMILES for (1S)-2-(2,4-dinitroanilino)-1-phenylethanol is O=[N+]([O-])c1ccc(NC[C@@H](O)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (1S)-2-(2,4-dinitroanilino)-1-phenylethanol?
The InChIKey is JWMNCOYNGTXASF-CQSZACIVSA-N. The full InChI is InChI=1S/C14H13N3O5/c18-14(10-4-2-1-3-5-10)9-15-12-7-6-11(16(19)20)8-13(12)17(21)22/h1-8,14-15,18H,9H2/t14-/m1/s1.
What are the key properties of (1S)-2-(2,4-dinitroanilino)-1-phenylethanol?
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol has a molecular weight of 303.27 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(2,4-dinitroanilino)-1-phenylethanol is sourced from PubChem (CID 9311814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).