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

C11H14N2O3 — CID 171199962

IUPAC4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol
SMILESC=C(C)C[C@@H](N)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O3/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/t9-/m1/s1
InChIKeyMISHFENWGWFGKV-SECBINFHSA-N
MW222.24 g/mol
LogP2.27
Rot. Bonds4

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

4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol (PubChem CID 171199962) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol
PubChem CID171199962
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol
SMILESC=C(C)C[C@@H](N)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O3/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/t9-/m1/s1
InChIKeyMISHFENWGWFGKV-SECBINFHSA-N
XLogP2.27
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.27
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-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171199963
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171219491
(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-[(1R)-1-aminobut-3-enyl]-2-nitrophenol
CID 171199934
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-amino-3-methylbut-3-enyl]-2-methylphenol
CID 131361575
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926
4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride
CID 171312862
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride
CID 171219475

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol?
The IUPAC name of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol (CID 171199962) is 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol.
What is the SMILES notation for 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol?
The canonical SMILES for 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol is C=C(C)C[C@@H](N)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol?
The InChIKey is MISHFENWGWFGKV-SECBINFHSA-N. The full InChI is InChI=1S/C11H14N2O3/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/t9-/m1/s1.
What are the key properties of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol?
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol has a molecular weight of 222.24 g/mol, XLogP of 2.27, 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 is sourced from PubChem (CID 171199962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).