3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile

C12H9N3O3S — CID 171259163

IUPAC3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
SMILESN#Cc1cc([C@H](N)c2cccs2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O3S/c13-6-7-4-8(11(14)10-2-1-3-19-10)12(16)9(5-7)15(17)18/h1-5,11,16H,14H2/t11-/m0/s1
InChIKeyOKXQQLBTGPZJCH-NSHDSACASA-N
MW275.29 g/mol
LogP2.28
Rot. Bonds3

About 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile

3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile (PubChem CID 171259163) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
PubChem CID171259163
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
SMILESN#Cc1cc([C@H](N)c2cccs2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O3S/c13-6-7-4-8(11(14)10-2-1-3-19-10)12(16)9(5-7)15(17)18/h1-5,11,16H,14H2/t11-/m0/s1
InChIKeyOKXQQLBTGPZJCH-NSHDSACASA-N
XLogP2.28
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol
CID 171258822
4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
CID 171299536
3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171257764
3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259133
2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171258039
3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259188
3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171255816
3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile
CID 171255839
3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride
CID 171259250
(S)-(5-fluoro-2-nitrophenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171206029
methyl (3R)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171259139
methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171259141

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile?
The IUPAC name of 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile (CID 171259163) is 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile.
What is the SMILES notation for 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile?
The canonical SMILES for 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile is N#Cc1cc([C@H](N)c2cccs2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile?
The InChIKey is OKXQQLBTGPZJCH-NSHDSACASA-N. The full InChI is InChI=1S/C12H9N3O3S/c13-6-7-4-8(11(14)10-2-1-3-19-10)12(16)9(5-7)15(17)18/h1-5,11,16H,14H2/t11-/m0/s1.
What are the key properties of 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile?
3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile has a molecular weight of 275.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile is sourced from PubChem (CID 171259163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).