3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile

C12H13N3O3 — CID 171255839

IUPAC3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile
SMILESC=CCC[C@H](N)c1cc(C#N)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H13N3O3/c1-2-3-4-10(14)9-5-8(7-13)6-11(12(9)16)15(17)18/h2,5-6,10,16H,1,3-4,14H2/t10-/m0/s1
InChIKeyBRJCKUKHWCPUFG-JTQLQIEISA-N
MW247.25 g/mol
LogP2.14
Rot. Bonds5

About 3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile

3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile (PubChem CID 171255839) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile
PubChem CID171255839
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile
SMILESC=CCC[C@H](N)c1cc(C#N)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H13N3O3/c1-2-3-4-10(14)9-5-8(7-13)6-11(12(9)16)15(17)18/h2,5-6,10,16H,1,3-4,14H2/t10-/m0/s1
InChIKeyBRJCKUKHWCPUFG-JTQLQIEISA-N
XLogP2.14
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-aminopent-4-enyl]-4-fluoro-6-nitrophenol;hydrochloride
CID 171255499
3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259133
3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile
CID 171254437
3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259188
4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171299551
methyl (3R)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171259139
3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol
CID 171226040
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol
CID 171214756
3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171259163
3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171255816
4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171299518
(1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171206412

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile?
The IUPAC name of 3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile (CID 171255839) is 3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile.
What is the SMILES notation for 3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile?
The canonical SMILES for 3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile is C=CCC[C@H](N)c1cc(C#N)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile?
The InChIKey is BRJCKUKHWCPUFG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-3-4-10(14)9-5-8(7-13)6-11(12(9)16)15(17)18/h2,5-6,10,16H,1,3-4,14H2/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile?
3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile has a molecular weight of 247.25 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile is sourced from PubChem (CID 171255839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).