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

C15H13ClN2O4 — CID 122137091

IUPAC2-chloro-6-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
SMILESO=C(NC1CCCc2occc21)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN2O4/c16-10-3-1-5-12(18(20)21)14(10)15(19)17-11-4-2-6-13-9(11)7-8-22-13/h1,3,5,7-8,11H,2,4,6H2,(H,17,19)
InChIKeyYRGAEVDKZJCBTB-UHFFFAOYSA-N
MW320.73 g/mol
LogP3.65
Rot. Bonds3

About 2-chloro-6-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide

2-chloro-6-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide (PubChem CID 122137091) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is 2-chloro-6-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-6-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
PubChem CID122137091
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name2-chloro-6-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
SMILESO=C(NC1CCCc2occc21)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN2O4/c16-10-3-1-5-12(18(20)21)14(10)15(19)17-11-4-2-6-13-9(11)7-8-22-13/h1,3,5,7-8,11H,2,4,6H2,(H,17,19)
InChIKeyYRGAEVDKZJCBTB-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

4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 3491144
6-chloro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyridine-2-carboxamide
CID 62233683
2-chloro-N-(2-hydroxycyclohexyl)-6-nitrobenzamide
CID 63658597
2,4-dichloro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 3491146
2,4,5-trimethyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]furan-3-carboxamide
CID 95383153
2-chloro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyridine-3-carboxamide
CID 60734553
6-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]carbamoyl]pyridine-2-carboxylic acid
CID 100650137
5-chloro-2-fluoro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 60734211
1-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrole-2-carboxamide
CID 95274864
1-(3-chlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78891837
N-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide
CID 106367266
5-chloro-1-ethyl-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrazole-4-carboxamide
CID 96997237

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide?
The IUPAC name of 2-chloro-6-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide (CID 122137091) is 2-chloro-6-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide.
What is the SMILES notation for 2-chloro-6-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide?
The canonical SMILES for 2-chloro-6-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide is O=C(NC1CCCc2occc21)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-6-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide?
The InChIKey is YRGAEVDKZJCBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c16-10-3-1-5-12(18(20)21)14(10)15(19)17-11-4-2-6-13-9(11)7-8-22-13/h1,3,5,7-8,11H,2,4,6H2,(H,17,19).
What are the key properties of 2-chloro-6-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide?
2-chloro-6-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 2-chloro-6-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide is sourced from PubChem (CID 122137091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).