methyl 4-amino-2-methyl-5-nitro-1-benzofuran-7-carboxylate

C11H10N2O5 — CID 67503468

IUPACmethyl 4-amino-2-methyl-5-nitro-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N)c2cc(C)oc12
InChIInChI=1S/C11H10N2O5/c1-5-3-6-9(12)8(13(15)16)4-7(10(6)18-5)11(14)17-2/h3-4H,12H2,1-2H3
InChIKeyVQUPDKIOFVCLDO-UHFFFAOYSA-N
MW250.21 g/mol
LogP2.02
Rot. Bonds2

About methyl 4-amino-2-methyl-5-nitro-1-benzofuran-7-carboxylate

methyl 4-amino-2-methyl-5-nitro-1-benzofuran-7-carboxylate (PubChem CID 67503468) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is methyl 4-amino-2-methyl-5-nitro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-methyl-5-nitro-1-benzofuran-7-carboxylate
PubChem CID67503468
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Namemethyl 4-amino-2-methyl-5-nitro-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N)c2cc(C)oc12
InChIInChI=1S/C11H10N2O5/c1-5-3-6-9(12)8(13(15)16)4-7(10(6)18-5)11(14)17-2/h3-4H,12H2,1-2H3
InChIKeyVQUPDKIOFVCLDO-UHFFFAOYSA-N
XLogP2.02
TPSA108.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-amino-2-methyl-5-nitro-1-benzofuran-7-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-methyl-5-nitro-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 4-amino-2-methyl-5-nitro-1-benzofuran-7-carboxylate (CID 67503468) is methyl 4-amino-2-methyl-5-nitro-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 4-amino-2-methyl-5-nitro-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 4-amino-2-methyl-5-nitro-1-benzofuran-7-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(N)c2cc(C)oc12.
What is the InChIKey of methyl 4-amino-2-methyl-5-nitro-1-benzofuran-7-carboxylate?
The InChIKey is VQUPDKIOFVCLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-5-3-6-9(12)8(13(15)16)4-7(10(6)18-5)11(14)17-2/h3-4H,12H2,1-2H3.
What are the key properties of methyl 4-amino-2-methyl-5-nitro-1-benzofuran-7-carboxylate?
methyl 4-amino-2-methyl-5-nitro-1-benzofuran-7-carboxylate has a molecular weight of 250.21 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-methyl-5-nitro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 67503468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).