methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate

C11H14N2O7 — CID 171864956

IUPACmethyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(OC)cc([N+](=O)[O-])c1N
InChIInChI=1S/C11H14N2O7/c1-19-5-3-6(8(12)7(4-5)13(17)18)9(14)10(15)11(16)20-2/h3-4,9-10,14-15H,12H2,1-2H3
InChIKeyWFVLETWJXWKOOB-UHFFFAOYSA-N
MW286.24 g/mol
LogP-0.25
Rot. Bonds5

About methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate

methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate (PubChem CID 171864956) has the molecular formula C11H14N2O7 and a molecular weight of 286.24 g/mol. Its IUPAC name is methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate
PubChem CID171864956
Molecular FormulaC11H14N2O7
Molecular Weight286.24 g/mol
Exact Mass286.08
IUPAC Namemethyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(OC)cc([N+](=O)[O-])c1N
InChIInChI=1S/C11H14N2O7/c1-19-5-3-6(8(12)7(4-5)13(17)18)9(14)10(15)11(16)20-2/h3-4,9-10,14-15H,12H2,1-2H3
InChIKeyWFVLETWJXWKOOB-UHFFFAOYSA-N
XLogP-0.25
TPSA145.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896493
1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol
CID 171880368
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864746
methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate
CID 171864555
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864724
methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864446
9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887536
methyl 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171864351
2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid
CID 171864667
methyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate
CID 170470352

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate (CID 171864956) is methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cc(OC)cc([N+](=O)[O-])c1N.
What is the InChIKey of methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate?
The InChIKey is WFVLETWJXWKOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O7/c1-19-5-3-6(8(12)7(4-5)13(17)18)9(14)10(15)11(16)20-2/h3-4,9-10,14-15H,12H2,1-2H3.
What are the key properties of methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate?
methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate has a molecular weight of 286.24 g/mol, XLogP of -0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171864956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).