2-[(R)-amino(thiophen-3-yl)methyl]-6-methoxy-4-nitrophenol;hydrochloride

C12H13ClN2O4S — CID 171236006

IUPAC2-[(R)-amino(thiophen-3-yl)methyl]-6-methoxy-4-nitrophenol;hydrochloride
SMILESCOc1cc([N+](=O)[O-])cc([C@@H](N)c2ccsc2)c1O.Cl
InChIInChI=1S/C12H12N2O4S.ClH/c1-18-10-5-8(14(16)17)4-9(12(10)15)11(13)7-2-3-19-6-7;/h2-6,11,15H,13H2,1H3;1H/t11-;/m0./s1
InChIKeyBAIBZUZYKXXYJS-MERQFXBCSA-N
MW316.77 g/mol
LogP2.84
Rot. Bonds4

About 2-[(R)-amino(thiophen-3-yl)methyl]-6-methoxy-4-nitrophenol;hydrochloride

2-[(R)-amino(thiophen-3-yl)methyl]-6-methoxy-4-nitrophenol;hydrochloride (PubChem CID 171236006) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is 2-[(R)-amino(thiophen-3-yl)methyl]-6-methoxy-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(R)-amino(thiophen-3-yl)methyl]-6-methoxy-4-nitrophenol;hydrochloride
PubChem CID171236006
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Name2-[(R)-amino(thiophen-3-yl)methyl]-6-methoxy-4-nitrophenol;hydrochloride
SMILESCOc1cc([N+](=O)[O-])cc([C@@H](N)c2ccsc2)c1O.Cl
InChIInChI=1S/C12H12N2O4S.ClH/c1-18-10-5-8(14(16)17)4-9(12(10)15)11(13)7-2-3-19-6-7;/h2-6,11,15H,13H2,1H3;1H/t11-;/m0./s1
InChIKeyBAIBZUZYKXXYJS-MERQFXBCSA-N
XLogP2.84
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 52.84
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

4-[(R)-amino(thiophen-3-yl)methyl]-3-methoxyphenol
CID 171220300
(R)-(2-fluoro-5-nitrophenyl)-thiophen-3-ylmethanamine
CID 171225553
2-[(1R)-1-amino-3-hydroxypropyl]-6-methoxy-4-nitrophenol
CID 171216386
4-[(S)-amino(thiophen-3-yl)methyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171206578
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride
CID 171235990
3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide
CID 170875730
2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol
CID 171236013
(3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile
CID 171260699
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol
CID 171235989
ethyl (3S)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171251821
(S)-(4-nitrophenyl)-thiophen-3-ylmethanamine
CID 171198265
2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol
CID 171191250

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino(thiophen-3-yl)methyl]-6-methoxy-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[(R)-amino(thiophen-3-yl)methyl]-6-methoxy-4-nitrophenol;hydrochloride (CID 171236006) is 2-[(R)-amino(thiophen-3-yl)methyl]-6-methoxy-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(R)-amino(thiophen-3-yl)methyl]-6-methoxy-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(R)-amino(thiophen-3-yl)methyl]-6-methoxy-4-nitrophenol;hydrochloride is COc1cc([N+](=O)[O-])cc([C@@H](N)c2ccsc2)c1O.Cl.
What is the InChIKey of 2-[(R)-amino(thiophen-3-yl)methyl]-6-methoxy-4-nitrophenol;hydrochloride?
The InChIKey is BAIBZUZYKXXYJS-MERQFXBCSA-N. The full InChI is InChI=1S/C12H12N2O4S.ClH/c1-18-10-5-8(14(16)17)4-9(12(10)15)11(13)7-2-3-19-6-7;/h2-6,11,15H,13H2,1H3;1H/t11-;/m0./s1.
What are the key properties of 2-[(R)-amino(thiophen-3-yl)methyl]-6-methoxy-4-nitrophenol;hydrochloride?
2-[(R)-amino(thiophen-3-yl)methyl]-6-methoxy-4-nitrophenol;hydrochloride has a molecular weight of 316.77 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino(thiophen-3-yl)methyl]-6-methoxy-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171236006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).