2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride

C10H13ClN2O3 — CID 171217258

IUPAC2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
SMILESC=CC[C@H](N)c1cc([N+](=O)[O-])ccc1O.Cl
InChIInChI=1S/C10H12N2O3.ClH/c1-2-3-9(11)8-6-7(12(14)15)4-5-10(8)13;/h2,4-6,9,13H,1,3,11H2;1H/t9-;/m0./s1
InChIKeyOSALXZFVSZCJJF-FVGYRXGTSA-N
MW244.68 g/mol
LogP2.30
Rot. Bonds4

About 2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride

2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride (PubChem CID 171217258) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is 2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
PubChem CID171217258
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
SMILESC=CC[C@H](N)c1cc([N+](=O)[O-])ccc1O.Cl
InChIInChI=1S/C10H12N2O3.ClH/c1-2-3-9(11)8-6-7(12(14)15)4-5-10(8)13;/h2,4-6,9,13H,1,3,11H2;1H/t9-;/m0./s1
InChIKeyOSALXZFVSZCJJF-FVGYRXGTSA-N
XLogP2.30
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine
CID 171206747
(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine
CID 171225529
2-[(1S)-1-aminoprop-2-enyl]-4-nitrophenol
CID 130614433
2-[(1S)-1-aminobutyl]-4-nitrophenol;hydrochloride
CID 171217256
2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride
CID 171217299
2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171254684
2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol
CID 171312782
2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride
CID 171217251
2-[(1R)-1-amino-4-hydroxybutyl]-4-nitrophenol
CID 165349921
2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
CID 171217252
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol
CID 171217267
3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171226015

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride (CID 171217258) is 2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride is C=CC[C@H](N)c1cc([N+](=O)[O-])ccc1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride?
The InChIKey is OSALXZFVSZCJJF-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H12N2O3.ClH/c1-2-3-9(11)8-6-7(12(14)15)4-5-10(8)13;/h2,4-6,9,13H,1,3,11H2;1H/t9-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride?
2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride has a molecular weight of 244.68 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171217258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).