methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate

C10H12N2O5 — CID 117352620

IUPACmethyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1C(N)CO
InChIInChI=1S/C10H12N2O5/c1-17-10(14)6-3-2-4-8(12(15)16)9(6)7(11)5-13/h2-4,7,13H,5,11H2,1H3
InChIKeyRJLYPWXYIZWBRF-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.37
Rot. Bonds4

About methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate

methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate (PubChem CID 117352620) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate
PubChem CID117352620
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Namemethyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1C(N)CO
InChIInChI=1S/C10H12N2O5/c1-17-10(14)6-3-2-4-8(12(15)16)9(6)7(11)5-13/h2-4,7,13H,5,11H2,1H3
InChIKeyRJLYPWXYIZWBRF-UHFFFAOYSA-N
XLogP0.37
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate 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

(3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid
CID 147137405
methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate
CID 119031144
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate
CID 117451167
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate
CID 143994385
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
methyl 2-(2-methoxyphenyl)-3-nitrobenzoate
CID 22740443
3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid
CID 121271847
N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide
CID 104981317

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate?
The IUPAC name of methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate (CID 117352620) is methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate.
What is the SMILES notation for methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate?
The canonical SMILES for methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1C(N)CO.
What is the InChIKey of methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate?
The InChIKey is RJLYPWXYIZWBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-17-10(14)6-3-2-4-8(12(15)16)9(6)7(11)5-13/h2-4,7,13H,5,11H2,1H3.
What are the key properties of methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate?
methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate has a molecular weight of 240.22 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate is sourced from PubChem (CID 117352620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).