3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol

C11H14N2O3 — CID 171226040

IUPAC3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol
SMILESC=CCC[C@H](N)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O3/c1-2-3-4-10(12)9-7-8(14)5-6-11(9)13(15)16/h2,5-7,10,14H,1,3-4,12H2/t10-/m0/s1
InChIKeyCMRQLSGTSQRLMD-JTQLQIEISA-N
MW222.24 g/mol
LogP2.27
Rot. Bonds5

About 3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol

3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol (PubChem CID 171226040) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol.

Molecular Properties

Compound Name3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol
PubChem CID171226040
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol
SMILESC=CCC[C@H](N)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O3/c1-2-3-4-10(12)9-7-8(14)5-6-11(9)13(15)16/h2,5-7,10,14H,1,3-4,12H2/t10-/m0/s1
InChIKeyCMRQLSGTSQRLMD-JTQLQIEISA-N
XLogP2.27
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171226015
(1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171206412
3-[(1R)-1-aminobutyl]-4-nitrophenol
CID 171206438
3-[(1S)-1,2-diaminoethyl]-4-nitrophenol
CID 55264320
3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride
CID 171206473
2-[(1S)-1-aminopent-4-enyl]-4-fluoro-6-nitrophenol;hydrochloride
CID 171255499
4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol
CID 171219662
4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol;hydrochloride
CID 171219663
3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile
CID 171255839
(1R)-1-(4-methyl-3-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171206960
3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol
CID 171226044
(1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171225556

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol?
The IUPAC name of 3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol (CID 171226040) is 3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol.
What is the SMILES notation for 3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol?
The canonical SMILES for 3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol is C=CCC[C@H](N)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol?
The InChIKey is CMRQLSGTSQRLMD-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N2O3/c1-2-3-4-10(12)9-7-8(14)5-6-11(9)13(15)16/h2,5-7,10,14H,1,3-4,12H2/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol?
3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol has a molecular weight of 222.24 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol is sourced from PubChem (CID 171226040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).