3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide

C10H13N3O5 — CID 170875730

IUPAC3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide
SMILESCOc1cc([N+](=O)[O-])cc(C(N)CC(N)=O)c1O
InChIInChI=1S/C10H13N3O5/c1-18-8-3-5(13(16)17)2-6(10(8)15)7(11)4-9(12)14/h2-3,7,15H,4,11H2,1H3,(H2,12,14)
InChIKeyIXQIFAHPRCKZEB-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.18
Rot. Bonds5

About 3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide

3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide (PubChem CID 170875730) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide
PubChem CID170875730
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide
SMILESCOc1cc([N+](=O)[O-])cc(C(N)CC(N)=O)c1O
InChIInChI=1S/C10H13N3O5/c1-18-8-3-5(13(16)17)2-6(10(8)15)7(11)4-9(12)14/h2-3,7,15H,4,11H2,1H3,(H2,12,14)
InChIKeyIXQIFAHPRCKZEB-UHFFFAOYSA-N
XLogP0.18
TPSA141.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.18
H-Bond Donors ≤ 53
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
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
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride
CID 171235990
ethyl (3S)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171251821
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171251805
2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol
CID 171271832
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
3-amino-3-(2-hydroxy-3-methoxyphenyl)propanamide
CID 170875664
3-amino-3-(4,5-dimethoxy-2-methylphenyl)propanamide
CID 116850956

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide (CID 170875730) is 3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide is COc1cc([N+](=O)[O-])cc(C(N)CC(N)=O)c1O.
What is the InChIKey of 3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide?
The InChIKey is IXQIFAHPRCKZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-18-8-3-5(13(16)17)2-6(10(8)15)7(11)4-9(12)14/h2-3,7,15H,4,11H2,1H3,(H2,12,14).
What are the key properties of 3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide?
3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide has a molecular weight of 255.23 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 170875730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).