(4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate

C15H8ClNO5 — CID 9138825

IUPAC(4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C15H8ClNO5/c16-10-1-6-13-9(7-10)8-14(22-13)15(18)21-12-4-2-11(3-5-12)17(19)20/h1-8H
InChIKeyGLOWVOGFAQOTAW-UHFFFAOYSA-N
MW317.68 g/mol
LogP4.21
Rot. Bonds3

About (4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate

(4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate (PubChem CID 9138825) has the molecular formula C15H8ClNO5 and a molecular weight of 317.68 g/mol. Its IUPAC name is (4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate
PubChem CID9138825
Molecular FormulaC15H8ClNO5
Molecular Weight317.68 g/mol
Exact Mass317.01
IUPAC Name(4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C15H8ClNO5/c16-10-1-6-13-9(7-10)8-14(22-13)15(18)21-12-4-2-11(3-5-12)17(19)20/h1-8H
InChIKeyGLOWVOGFAQOTAW-UHFFFAOYSA-N
XLogP4.21
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.68
LogP ≤ 54.21
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 18876031
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 46627218
benzyl 5-nitro-1-benzofuran-2-carboxylate
CID 77230405
5-chloro-1-benzofuran-2-carboxylate
CID 6956015
(4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 2728228
bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate
CID 100934969
(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
CID 22075943
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
1-(5-chloro-1-benzofuran-2-yl)-2-(4-chlorophenoxy)ethanone
CID 115573243
[4-[(4-chlorophenyl)carbamoyl]phenyl] 5-bromo-1-benzofuran-2-carboxylate
CID 19225501
[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645392
(4-methoxyphenyl) 1-benzofuran-2-carboxylate
CID 659898

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate?
The IUPAC name of (4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate (CID 9138825) is (4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of (4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate?
The InChIKey is GLOWVOGFAQOTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClNO5/c16-10-1-6-13-9(7-10)8-14(22-13)15(18)21-12-4-2-11(3-5-12)17(19)20/h1-8H.
What are the key properties of (4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate?
(4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate has a molecular weight of 317.68 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 9138825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).