(3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile

C10H11N3O4 — CID 171260699

IUPAC(3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile
SMILESCOc1cc([N+](=O)[O-])cc([C@H](N)CC#N)c1O
InChIInChI=1S/C10H11N3O4/c1-17-9-5-6(13(15)16)4-7(10(9)14)8(12)2-3-11/h4-5,8,14H,2,12H2,1H3/t8-/m1/s1
InChIKeyIVCVILOFEJQHIC-MRVPVSSYSA-N
MW237.22 g/mol
LogP1.22
Rot. Bonds4

About (3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile

(3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile (PubChem CID 171260699) has the molecular formula C10H11N3O4 and a molecular weight of 237.22 g/mol. Its IUPAC name is (3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile
PubChem CID171260699
Molecular FormulaC10H11N3O4
Molecular Weight237.22 g/mol
Exact Mass237.07
IUPAC Name(3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile
SMILESCOc1cc([N+](=O)[O-])cc([C@H](N)CC#N)c1O
InChIInChI=1S/C10H11N3O4/c1-17-9-5-6(13(15)16)4-7(10(9)14)8(12)2-3-11/h4-5,8,14H,2,12H2,1H3/t8-/m1/s1
InChIKeyIVCVILOFEJQHIC-MRVPVSSYSA-N
XLogP1.22
TPSA122.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.22
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-[(1R)-1-amino-3-hydroxypropyl]-6-methoxy-4-nitrophenol
CID 171216386
3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide
CID 170875730
2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol
CID 171236013
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol
CID 171235989
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride
CID 171235990
2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol
CID 171271832
ethyl (3S)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171251821
(3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile
CID 131471017
2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol
CID 171191250
2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol
CID 171191590
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171251805
(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260133

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile (CID 171260699) is (3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile is COc1cc([N+](=O)[O-])cc([C@H](N)CC#N)c1O.
What is the InChIKey of (3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile?
The InChIKey is IVCVILOFEJQHIC-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H11N3O4/c1-17-9-5-6(13(15)16)4-7(10(9)14)8(12)2-3-11/h4-5,8,14H,2,12H2,1H3/t8-/m1/s1.
What are the key properties of (3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile?
(3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile has a molecular weight of 237.22 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile is sourced from PubChem (CID 171260699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).