4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide

C15H13ClN2O4 — CID 3491144

IUPAC4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
SMILESO=C(NC1CCCc2occc21)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13ClN2O4/c16-11-5-4-9(8-13(11)18(20)21)15(19)17-12-2-1-3-14-10(12)6-7-22-14/h4-8,12H,1-3H2,(H,17,19)
InChIKeyVMEXOOCYPYRPOP-UHFFFAOYSA-N
MW320.73 g/mol
LogP3.65
Rot. Bonds3

About 4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide

4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide (PubChem CID 3491144) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
PubChem CID3491144
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
SMILESO=C(NC1CCCc2occc21)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13ClN2O4/c16-11-5-4-9(8-13(11)18(20)21)15(19)17-12-2-1-3-14-10(12)6-7-22-14/h4-8,12H,1-3H2,(H,17,19)
InChIKeyVMEXOOCYPYRPOP-UHFFFAOYSA-N
XLogP3.65
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-chloro-6-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 122137091
4-chloro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3-nitrobenzamide
CID 4712900
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 86923838
4-chloro-N-[2-[(4-chloro-3-nitrobenzoyl)amino]cyclohexyl]-3-nitrobenzamide
CID 3385359
4-chloro-N-cyclobutyl-3-nitrobenzamide
CID 62415356
3-amino-4-bromo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 107813044
2,4-dichloro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 3491146
3-fluoro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 86923832
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3H-benzimidazole-5-carboxamide
CID 60735715
4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide
CID 8927013
5-chloro-2-fluoro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 60734211
6-chloro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyridine-2-carboxamide
CID 62233683

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide?
The IUPAC name of 4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide (CID 3491144) is 4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide is O=C(NC1CCCc2occc21)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide?
The InChIKey is VMEXOOCYPYRPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c16-11-5-4-9(8-13(11)18(20)21)15(19)17-12-2-1-3-14-10(12)6-7-22-14/h4-8,12H,1-3H2,(H,17,19).
What are the key properties of 4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide?
4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide has a molecular weight of 320.73 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide is sourced from PubChem (CID 3491144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).