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

C10H9NO4 — CID 6933795

IUPAC(3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one
SMILESC[C@H]([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c1-6(11(13)14)9-7-4-2-3-5-8(7)10(12)15-9/h2-6,9H,1H3/t6-,9-/m1/s1
InChIKeyFCWYFQGGRBDNRW-HZGVNTEJSA-N
MW207.19 g/mol
LogP1.56
Rot. Bonds2

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

(3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one (PubChem CID 6933795) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one
PubChem CID6933795
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name(3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one
SMILESC[C@H]([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c1-6(11(13)14)9-7-4-2-3-5-8(7)10(12)15-9/h2-6,9H,1H3/t6-,9-/m1/s1
InChIKeyFCWYFQGGRBDNRW-HZGVNTEJSA-N
XLogP1.56
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.56
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'}

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Related Compounds

3-(1-nitropropyl)-3H-2-benzofuran-1-one
CID 12901823
(3S)-3-propan-2-yl-3H-2-benzofuran-1-one
CID 102418556
3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one
CID 90910202
(3S)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131041803
(3R)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131155996
3-(3-methylbutyl)-3H-2-benzofuran-1-one
CID 18348252
3-(1-hydroxypentyl)-3H-2-benzofuran-1-one
CID 11063962
3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one
CID 86305943
3-di(propan-2-yloxy)phosphoryl-3H-2-benzofuran-1-one
CID 5256227
3-[hydroxy-(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 3261908
3-(2-methylpropoxy)-3H-2-benzofuran-1-one
CID 11367744
(3S)-3-amino-3H-2-benzofuran-1-one
CID 163831945

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one (CID 6933795) is (3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one is C[C@H]([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-].
What is the InChIKey of (3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one?
The InChIKey is FCWYFQGGRBDNRW-HZGVNTEJSA-N. The full InChI is InChI=1S/C10H9NO4/c1-6(11(13)14)9-7-4-2-3-5-8(7)10(12)15-9/h2-6,9H,1H3/t6-,9-/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one?
(3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one has a molecular weight of 207.19 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 6933795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).