4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol

C11H14N2O4 — CID 171227659

IUPAC4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol
SMILESC=CC[C@H](N)c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-3-4-8(12)7-5-9(13(15)16)11(14)10(6-7)17-2/h3,5-6,8,14H,1,4,12H2,2H3/t8-/m0/s1
InChIKeyYQIJYWJINUCIOV-QMMMGPOBSA-N
MW238.24 g/mol
LogP1.88
Rot. Bonds5

About 4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol

4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol (PubChem CID 171227659) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol
PubChem CID171227659
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol
SMILESC=CC[C@H](N)c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-3-4-8(12)7-5-9(13(15)16)11(14)10(6-7)17-2/h3,5-6,8,14H,1,4,12H2,2H3/t8-/m0/s1
InChIKeyYQIJYWJINUCIOV-QMMMGPOBSA-N
XLogP1.88
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171227655
4-[(1R)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171208075
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171249089
4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol
CID 171227667
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249090
4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol
CID 171313762
4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208094
4-[(1R)-1-aminobut-3-enyl]-2-nitrophenol
CID 171199934
4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
CID 116987611
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol
CID 171249105
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171242381

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol (CID 171227659) is 4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol is C=CC[C@H](N)c1cc(OC)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol?
The InChIKey is YQIJYWJINUCIOV-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-4-8(12)7-5-9(13(15)16)11(14)10(6-7)17-2/h3,5-6,8,14H,1,4,12H2,2H3/t8-/m0/s1.
What are the key properties of 4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol?
4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol has a molecular weight of 238.24 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 171227659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).