dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate

C10H10N2O6 — CID 154210307

IUPACdimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(C(=O)OC)c1N
InChIInChI=1S/C10H10N2O6/c1-17-9(13)6-3-5(12(15)16)4-7(8(6)11)10(14)18-2/h3-4H,11H2,1-2H3
InChIKeyBNZSYAPYPSIEFP-UHFFFAOYSA-N
MW254.20 g/mol
LogP0.75
Rot. Bonds3

About dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate

dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate (PubChem CID 154210307) has the molecular formula C10H10N2O6 and a molecular weight of 254.20 g/mol. Its IUPAC name is dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
PubChem CID154210307
Molecular FormulaC10H10N2O6
Molecular Weight254.20 g/mol
Exact Mass254.05
IUPAC Namedimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(C(=O)OC)c1N
InChIInChI=1S/C10H10N2O6/c1-17-9(13)6-3-5(12(15)16)4-7(8(6)11)10(14)18-2/h3-4H,11H2,1-2H3
InChIKeyBNZSYAPYPSIEFP-UHFFFAOYSA-N
XLogP0.75
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 50.75
H-Bond Donors ≤ 51
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'}

Analyze dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate 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 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 71743173
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 2-bromo-3-chloro-5-nitrobenzoate
CID 81445922
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080
methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate
CID 11097093
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate
CID 134649515
dimethyl 2-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 167314017
methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate
CID 171014420

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate (CID 154210307) is dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc([N+](=O)[O-])cc(C(=O)OC)c1N.
What is the InChIKey of dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is BNZSYAPYPSIEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O6/c1-17-9(13)6-3-5(12(15)16)4-7(8(6)11)10(14)18-2/h3-4H,11H2,1-2H3.
What are the key properties of dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate?
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 254.20 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 154210307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).