ethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate

C19H14N2O7 — CID 138971543

IUPACethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCCOC(=O)[C@@]1([C@@H]2OC(=O)c3cc([N+](=O)[O-])ccc32)NC(=O)c2ccccc21
InChIInChI=1S/C19H14N2O7/c1-2-27-18(24)19(14-6-4-3-5-12(14)16(22)20-19)15-11-8-7-10(21(25)26)9-13(11)17(23)28-15/h3-9,15H,2H2,1H3,(H,20,22)/t15-,19-/m1/s1
InChIKeyRNPSJWHAFWSPEY-DNVCBOLYSA-N
MW382.33 g/mol
LogP2.01
Rot. Bonds4

About ethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate

ethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 138971543) has the molecular formula C19H14N2O7 and a molecular weight of 382.33 g/mol. Its IUPAC name is ethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
PubChem CID138971543
Molecular FormulaC19H14N2O7
Molecular Weight382.33 g/mol
Exact Mass382.08
IUPAC Nameethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCCOC(=O)[C@@]1([C@@H]2OC(=O)c3cc([N+](=O)[O-])ccc32)NC(=O)c2ccccc21
InChIInChI=1S/C19H14N2O7/c1-2-27-18(24)19(14-6-4-3-5-12(14)16(22)20-19)15-11-8-7-10(21(25)26)9-13(11)17(23)28-15/h3-9,15H,2H2,1H3,(H,20,22)/t15-,19-/m1/s1
InChIKeyRNPSJWHAFWSPEY-DNVCBOLYSA-N
XLogP2.01
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (1R)-1-[(1R)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138972432
N-(3-acetylphenyl)-3-nitro-2-oxo-3-(3-oxo-1H-isobenzofuran-1-yl)propanamide
CID 369449
ethyl (1R)-3-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-2H-isoindole-1-carboxylate
CID 138971660
ethyl (1R)-1-[(1R)-3-imino-5-nitro-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138974065
Methyl 6-nitro-3-oxo-1-phenylisoindoline-1-carboxylate
CID 176522445
5-[2-(4-Nitrophenyl)-2-oxoacetoylamino]phthalide
CID 57617969
3-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)benzamide
CID 860484
methyl (2S)-2-(6-nitro-3-oxo-1H-isoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
CID 10741815
(3R)-N-(3-acetylphenyl)-3-nitro-2-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide
CID 92152605
(3S)-N-(3-acetylphenyl)-3-nitro-2-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide
CID 92152606
(3R)-N-(3-acetylphenyl)-3-nitro-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propanamide
CID 92152607
(3S)-N-(3-acetylphenyl)-3-nitro-2-oxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propanamide
CID 92152608

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of ethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate (CID 138971543) is ethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate is CCOC(=O)[C@@]1([C@@H]2OC(=O)c3cc([N+](=O)[O-])ccc32)NC(=O)c2ccccc21.
What is the InChIKey of ethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is RNPSJWHAFWSPEY-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H14N2O7/c1-2-27-18(24)19(14-6-4-3-5-12(14)16(22)20-19)15-11-8-7-10(21(25)26)9-13(11)17(23)28-15/h3-9,15H,2H2,1H3,(H,20,22)/t15-,19-/m1/s1.
What are the key properties of ethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
ethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 382.33 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 138971543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).