(3R)-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-methyl-1-benzofuran-2-one

C17H14ClNO4 — CID 56935201

IUPAC(3R)-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-methyl-1-benzofuran-2-one
SMILESC[C@]1([C@H](C[N+](=O)[O-])c2ccccc2Cl)C(=O)Oc2ccccc21
InChIInChI=1S/C17H14ClNO4/c1-17(12-7-3-5-9-15(12)23-16(17)20)13(10-19(21)22)11-6-2-4-8-14(11)18/h2-9,13H,10H2,1H3/t13-,17+/m1/s1
InChIKeyDQJGQQJPXYAMAL-DYVFJYSZSA-N
MW331.75 g/mol
LogP3.58
Rot. Bonds4

About (3R)-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-methyl-1-benzofuran-2-one

(3R)-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-methyl-1-benzofuran-2-one (PubChem CID 56935201) has the molecular formula C17H14ClNO4 and a molecular weight of 331.75 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-methyl-1-benzofuran-2-one.

Molecular Properties

Compound Name(3R)-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-methyl-1-benzofuran-2-one
PubChem CID56935201
Molecular FormulaC17H14ClNO4
Molecular Weight331.75 g/mol
Exact Mass331.06
IUPAC Name(3R)-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-methyl-1-benzofuran-2-one
SMILESC[C@]1([C@H](C[N+](=O)[O-])c2ccccc2Cl)C(=O)Oc2ccccc21
InChIInChI=1S/C17H14ClNO4/c1-17(12-7-3-5-9-15(12)23-16(17)20)13(10-19(21)22)11-6-2-4-8-14(11)18/h2-9,13H,10H2,1H3/t13-,17+/m1/s1
InChIKeyDQJGQQJPXYAMAL-DYVFJYSZSA-N
XLogP3.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.75
LogP ≤ 53.58
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-methyl-1-benzofuran-2-one?
The IUPAC name of (3R)-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-methyl-1-benzofuran-2-one (CID 56935201) is (3R)-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-methyl-1-benzofuran-2-one.
What is the SMILES notation for (3R)-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-methyl-1-benzofuran-2-one?
The canonical SMILES for (3R)-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-methyl-1-benzofuran-2-one is C[C@]1([C@H](C[N+](=O)[O-])c2ccccc2Cl)C(=O)Oc2ccccc21.
What is the InChIKey of (3R)-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-methyl-1-benzofuran-2-one?
The InChIKey is DQJGQQJPXYAMAL-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-17(12-7-3-5-9-15(12)23-16(17)20)13(10-19(21)22)11-6-2-4-8-14(11)18/h2-9,13H,10H2,1H3/t13-,17+/m1/s1.
What are the key properties of (3R)-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-methyl-1-benzofuran-2-one?
(3R)-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-methyl-1-benzofuran-2-one has a molecular weight of 331.75 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-methyl-1-benzofuran-2-one is sourced from PubChem (CID 56935201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).