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

C11H14N2O3 — CID 171255300

IUPAC2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol
SMILESC=CC[C@H](N)c1c([N+](=O)[O-])ccc(C)c1O
InChIInChI=1S/C11H14N2O3/c1-3-4-8(12)10-9(13(15)16)6-5-7(2)11(10)14/h3,5-6,8,14H,1,4,12H2,2H3/t8-/m0/s1
InChIKeyJIBBSUQWCMPBFF-QMMMGPOBSA-N
MW222.24 g/mol
LogP2.18
Rot. Bonds4

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

2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol (PubChem CID 171255300) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol.

Molecular Properties

Compound Name2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol
PubChem CID171255300
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol
SMILESC=CC[C@H](N)c1c([N+](=O)[O-])ccc(C)c1O
InChIInChI=1S/C11H14N2O3/c1-3-4-8(12)10-9(13(15)16)6-5-7(2)11(10)14/h3,5-6,8,14H,1,4,12H2,2H3/t8-/m0/s1
InChIKeyJIBBSUQWCMPBFF-QMMMGPOBSA-N
XLogP2.18
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 ≤ 52.18
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

2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol
CID 131613871
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol
CID 171258672
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride
CID 171258673
2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride
CID 171252956
3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171226015
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride
CID 171255326
2-[(R)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol
CID 171258648
2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol
CID 171255305
4-[(1R)-1-aminobut-3-enyl]-2-nitrophenol
CID 171199934
2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256884
3-methyl-6-nitrobenzene-1,2-diol
CID 45121162
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methyl-6-nitrophenyl)propanoate
CID 171258637

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol?
The IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol (CID 171255300) is 2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol.
What is the SMILES notation for 2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol?
The canonical SMILES for 2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol is C=CC[C@H](N)c1c([N+](=O)[O-])ccc(C)c1O.
What is the InChIKey of 2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol?
The InChIKey is JIBBSUQWCMPBFF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-3-4-8(12)10-9(13(15)16)6-5-7(2)11(10)14/h3,5-6,8,14H,1,4,12H2,2H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol?
2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol has a molecular weight of 222.24 g/mol, XLogP of 2.18, 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]-6-methyl-3-nitrophenol is sourced from PubChem (CID 171255300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).