methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate

C10H12N2O6 — CID 171864446

IUPACmethyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C10H12N2O6/c1-18-10(15)9(14)8(13)5-2-3-7(12(16)17)6(11)4-5/h2-4,8-9,13-14H,11H2,1H3
InChIKeyMSJVEBCUICIYIJ-UHFFFAOYSA-N
MW256.21 g/mol
LogP-0.26
Rot. Bonds4

About methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate

methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate (PubChem CID 171864446) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate
PubChem CID171864446
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Namemethyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C10H12N2O6/c1-18-10(15)9(14)8(13)5-2-3-7(12(16)17)6(11)4-5/h2-4,8-9,13-14H,11H2,1H3
InChIKeyMSJVEBCUICIYIJ-UHFFFAOYSA-N
XLogP-0.26
TPSA135.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491
2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864523
methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863832
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate
CID 171864555
1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol
CID 171892400
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate
CID 171866600
methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864956
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864746
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate
CID 59771304

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate (CID 171864446) is methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate?
The InChIKey is MSJVEBCUICIYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6/c1-18-10(15)9(14)8(13)5-2-3-7(12(16)17)6(11)4-5/h2-4,8-9,13-14H,11H2,1H3.
What are the key properties of methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate?
methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate has a molecular weight of 256.21 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171864446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).