3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride

C10H13ClN2O3 — CID 171226015

IUPAC3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
SMILESC=CC[C@H](N)c1cc(O)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C10H12N2O3.ClH/c1-2-3-9(11)8-6-7(13)4-5-10(8)12(14)15;/h2,4-6,9,13H,1,3,11H2;1H/t9-;/m0./s1
InChIKeyFWYYVJZYWFCWND-FVGYRXGTSA-N
MW244.68 g/mol
LogP2.30
Rot. Bonds4

About 3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride

3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride (PubChem CID 171226015) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is 3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
PubChem CID171226015
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
SMILESC=CC[C@H](N)c1cc(O)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C10H12N2O3.ClH/c1-2-3-9(11)8-6-7(13)4-5-10(8)12(14)15;/h2,4-6,9,13H,1,3,11H2;1H/t9-;/m0./s1
InChIKeyFWYYVJZYWFCWND-FVGYRXGTSA-N
XLogP2.30
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.30
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-aminopent-4-enyl]-4-nitrophenol
CID 171226040
3-[(1S)-1,2-diaminoethyl]-4-nitrophenol
CID 55264320
3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride
CID 171206473
3-[(1R)-1-aminobutyl]-4-nitrophenol
CID 171206438
2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171217258
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol
CID 171214756
2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol
CID 171255300
4-[(1R)-1-aminobut-3-enyl]-2-nitrophenol
CID 171199934
3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride
CID 171248510
3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol
CID 171226044
3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride
CID 171262914
2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171254684

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride?
The IUPAC name of 3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride (CID 171226015) is 3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride?
The canonical SMILES for 3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride is C=CC[C@H](N)c1cc(O)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride?
The InChIKey is FWYYVJZYWFCWND-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H12N2O3.ClH/c1-2-3-9(11)8-6-7(13)4-5-10(8)12(14)15;/h2,4-6,9,13H,1,3,11H2;1H/t9-;/m0./s1.
What are the key properties of 3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride?
3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride has a molecular weight of 244.68 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171226015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).