4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride

C11H15ClN2O3 — CID 171199963

IUPAC4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
SMILESC=C(C)C[C@@H](N)c1ccc(O)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H14N2O3.ClH/c1-7(2)5-9(12)8-3-4-11(14)10(6-8)13(15)16;/h3-4,6,9,14H,1,5,12H2,2H3;1H/t9-;/m1./s1
InChIKeyMDROZTIEQJLLAG-SBSPUUFOSA-N
MW258.71 g/mol
LogP2.69
Rot. Bonds4

About 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride

4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride (PubChem CID 171199963) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.71 g/mol. Its IUPAC name is 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
PubChem CID171199963
Molecular FormulaC11H15ClN2O3
Molecular Weight258.71 g/mol
Exact Mass258.08
IUPAC Name4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
SMILESC=C(C)C[C@@H](N)c1ccc(O)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H14N2O3.ClH/c1-7(2)5-9(12)8-3-4-11(14)10(6-8)13(15)16;/h3-4,6,9,14H,1,5,12H2,2H3;1H/t9-;/m1./s1
InChIKeyMDROZTIEQJLLAG-SBSPUUFOSA-N
XLogP2.69
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

4-[(1S)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171219491
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol
CID 171199962
(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171225933
4-[(1S)-1-amino-2-fluoroethyl]-2-nitrophenol
CID 130623751
4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride
CID 171219495
4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride
CID 171217616
4-[(1R)-1-aminohexyl]-2-nitrophenol;hydrochloride
CID 171199939
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926
4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride
CID 171312862
4-[(1R)-1-aminobut-3-enyl]-2-nitrophenol
CID 171199934
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride
CID 171219475
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-fluorophenol;hydrochloride
CID 171198768

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride?
The IUPAC name of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride (CID 171199963) is 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride?
The canonical SMILES for 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride is C=C(C)C[C@@H](N)c1ccc(O)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride?
The InChIKey is MDROZTIEQJLLAG-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H14N2O3.ClH/c1-7(2)5-9(12)8-3-4-11(14)10(6-8)13(15)16;/h3-4,6,9,14H,1,5,12H2,2H3;1H/t9-;/m1./s1.
What are the key properties of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride?
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride has a molecular weight of 258.71 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride is sourced from PubChem (CID 171199963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).