3-[(1S)-1,2-diaminoethyl]-4-nitrophenol

C8H11N3O3 — CID 55264320

IUPAC3-[(1S)-1,2-diaminoethyl]-4-nitrophenol
SMILESNC[C@@H](N)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O3/c9-4-7(10)6-3-5(12)1-2-8(6)11(13)14/h1-3,7,12H,4,9-10H2/t7-/m1/s1
InChIKeyRHUWSTUOXNGWAF-SSDOTTSWSA-N
MW197.19 g/mol
LogP0.26
Rot. Bonds3

About 3-[(1S)-1,2-diaminoethyl]-4-nitrophenol

3-[(1S)-1,2-diaminoethyl]-4-nitrophenol (PubChem CID 55264320) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-[(1S)-1,2-diaminoethyl]-4-nitrophenol.

Molecular Properties

Compound Name3-[(1S)-1,2-diaminoethyl]-4-nitrophenol
PubChem CID55264320
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name3-[(1S)-1,2-diaminoethyl]-4-nitrophenol
SMILESNC[C@@H](N)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O3/c9-4-7(10)6-3-5(12)1-2-8(6)11(13)14/h1-3,7,12H,4,9-10H2/t7-/m1/s1
InChIKeyRHUWSTUOXNGWAF-SSDOTTSWSA-N
XLogP0.26
TPSA115.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1S)-1,2-diaminoethyl]-4-nitrophenol 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

3-[(1R)-1-aminobutyl]-4-nitrophenol
CID 171206438
3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride
CID 171206473
3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171226015
3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol
CID 171226040
3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol
CID 171226044
3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride
CID 171248510
3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol
CID 171268582
3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride
CID 171262914
(1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine
CID 131190762
4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744
4-amino-3-(1,2-diaminoethyl)phenol
CID 55283127
3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride
CID 171206456

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1,2-diaminoethyl]-4-nitrophenol?
The IUPAC name of 3-[(1S)-1,2-diaminoethyl]-4-nitrophenol (CID 55264320) is 3-[(1S)-1,2-diaminoethyl]-4-nitrophenol.
What is the SMILES notation for 3-[(1S)-1,2-diaminoethyl]-4-nitrophenol?
The canonical SMILES for 3-[(1S)-1,2-diaminoethyl]-4-nitrophenol is NC[C@@H](N)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(1S)-1,2-diaminoethyl]-4-nitrophenol?
The InChIKey is RHUWSTUOXNGWAF-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H11N3O3/c9-4-7(10)6-3-5(12)1-2-8(6)11(13)14/h1-3,7,12H,4,9-10H2/t7-/m1/s1.
What are the key properties of 3-[(1S)-1,2-diaminoethyl]-4-nitrophenol?
3-[(1S)-1,2-diaminoethyl]-4-nitrophenol has a molecular weight of 197.19 g/mol, XLogP of 0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1,2-diaminoethyl]-4-nitrophenol is sourced from PubChem (CID 55264320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).