methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate

C16H11NO5 — CID 70421121

IUPACmethyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cccc2cc(-c3cccc([N+](=O)[O-])c3)oc12
InChIInChI=1S/C16H11NO5/c1-21-16(18)13-7-3-5-11-9-14(22-15(11)13)10-4-2-6-12(8-10)17(19)20/h2-9H,1H3
InChIKeyGDHSZMSBROJRJP-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.79
Rot. Bonds3

About methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate

methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate (PubChem CID 70421121) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate
PubChem CID70421121
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Namemethyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cccc2cc(-c3cccc([N+](=O)[O-])c3)oc12
InChIInChI=1S/C16H11NO5/c1-21-16(18)13-7-3-5-11-9-14(22-15(11)13)10-4-2-6-12(8-10)17(19)20/h2-9H,1H3
InChIKeyGDHSZMSBROJRJP-UHFFFAOYSA-N
XLogP3.79
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-nitrophenyl)benzoate
CID 11708670
methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate
CID 12000588
methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 122207396
methyl 2-carbonochloridoyl-1-benzofuran-7-carboxylate
CID 121302859
ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate
CID 12784909
ethane;methyl 3-nitrobenzoate
CID 166455377
1,3-dinitrobenzene;methyl benzoate
CID 174443884
dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 3530867
dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 101208007
dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate
CID 177479730
methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 4594764
methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate
CID 23030228

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate (CID 70421121) is methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate is COC(=O)c1cccc2cc(-c3cccc([N+](=O)[O-])c3)oc12.
What is the InChIKey of methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate?
The InChIKey is GDHSZMSBROJRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c1-21-16(18)13-7-3-5-11-9-14(22-15(11)13)10-4-2-6-12(8-10)17(19)20/h2-9H,1H3.
What are the key properties of methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate?
methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate has a molecular weight of 297.27 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate is sourced from PubChem (CID 70421121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).