(5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride

C10H8Cl2NO5- — CID 176973113

IUPAC(5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride
SMILESCC(=O)OC1COc2c1cc(Cl)cc2[N+](=O)[O-].[Cl-]
InChIInChI=1S/C10H8ClNO5.ClH/c1-5(13)17-9-4-16-10-7(9)2-6(11)3-8(10)12(14)15;/h2-3,9H,4H2,1H3;1H/p-1
InChIKeyFJXRRAHURVOIJH-UHFFFAOYSA-M
MW293.08 g/mol
LogP-0.75
Rot. Bonds2

About (5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride

(5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride (PubChem CID 176973113) has the molecular formula C10H8Cl2NO5- and a molecular weight of 293.08 g/mol. Its IUPAC name is (5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride.

Molecular Properties

Compound Name(5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride
PubChem CID176973113
Molecular FormulaC10H8Cl2NO5-
Molecular Weight293.08 g/mol
Exact Mass291.98
IUPAC Name(5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride
SMILESCC(=O)OC1COc2c1cc(Cl)cc2[N+](=O)[O-].[Cl-]
InChIInChI=1S/C10H8ClNO5.ClH/c1-5(13)17-9-4-16-10-7(9)2-6(11)3-8(10)12(14)15;/h2-3,9H,4H2,1H3;1H/p-1
InChIKeyFJXRRAHURVOIJH-UHFFFAOYSA-M
XLogP-0.75
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.08
LogP ≤ 5-0.75
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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Frequently Asked Questions

What is the IUPAC name of (5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride?
The IUPAC name of (5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride (CID 176973113) is (5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride.
What is the SMILES notation for (5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride?
The canonical SMILES for (5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride is CC(=O)OC1COc2c1cc(Cl)cc2[N+](=O)[O-].[Cl-].
What is the InChIKey of (5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride?
The InChIKey is FJXRRAHURVOIJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8ClNO5.ClH/c1-5(13)17-9-4-16-10-7(9)2-6(11)3-8(10)12(14)15;/h2-3,9H,4H2,1H3;1H/p-1.
What are the key properties of (5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride?
(5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride has a molecular weight of 293.08 g/mol, XLogP of -0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride is sourced from PubChem (CID 176973113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).