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

C19H15N3O6 — CID 138974065

IUPACethyl (1R)-1-[(1R)-3-imino-5-nitro-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
SMILES[H]/N=C1\O[C@@H]([C@]2(C(=O)OCC)NC(=O)c3ccccc32)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H15N3O6/c1-2-27-18(24)19(14-6-4-3-5-12(14)17(23)21-19)15-11-8-7-10(22(25)26)9-13(11)16(20)28-15/h3-9,15,20H,2H2,1H3,(H,21,23)/b20-16-/t15-,19-/m1/s1
InChIKeyNLBIEDXRVLLJCX-XXSKEMDSSA-N
MW381.34 g/mol
LogP2.19
Rot. Bonds4

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

ethyl (1R)-1-[(1R)-3-imino-5-nitro-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 138974065) has the molecular formula C19H15N3O6 and a molecular weight of 381.34 g/mol. Its IUPAC name is ethyl (1R)-1-[(1R)-3-imino-5-nitro-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-[(1R)-3-imino-5-nitro-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
PubChem CID138974065
Molecular FormulaC19H15N3O6
Molecular Weight381.34 g/mol
Exact Mass381.10
IUPAC Nameethyl (1R)-1-[(1R)-3-imino-5-nitro-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
SMILES[H]/N=C1\O[C@@H]([C@]2(C(=O)OCC)NC(=O)c3ccccc32)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H15N3O6/c1-2-27-18(24)19(14-6-4-3-5-12(14)17(23)21-19)15-11-8-7-10(22(25)26)9-13(11)16(20)28-15/h3-9,15,20H,2H2,1H3,(H,21,23)/b20-16-/t15-,19-/m1/s1
InChIKeyNLBIEDXRVLLJCX-XXSKEMDSSA-N
XLogP2.19
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R)-1-[(1R)-5-fluoro-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138971661
ethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138971543
ethyl (1R)-1-[(1R)-3-imino-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138974273

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-[(1R)-3-imino-5-nitro-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of ethyl (1R)-1-[(1R)-3-imino-5-nitro-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate (CID 138974065) is ethyl (1R)-1-[(1R)-3-imino-5-nitro-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-[(1R)-3-imino-5-nitro-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-[(1R)-3-imino-5-nitro-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate is [H]/N=C1\O[C@@H]([C@]2(C(=O)OCC)NC(=O)c3ccccc32)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl (1R)-1-[(1R)-3-imino-5-nitro-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is NLBIEDXRVLLJCX-XXSKEMDSSA-N. The full InChI is InChI=1S/C19H15N3O6/c1-2-27-18(24)19(14-6-4-3-5-12(14)17(23)21-19)15-11-8-7-10(22(25)26)9-13(11)16(20)28-15/h3-9,15,20H,2H2,1H3,(H,21,23)/b20-16-/t15-,19-/m1/s1.
What are the key properties of ethyl (1R)-1-[(1R)-3-imino-5-nitro-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate?
ethyl (1R)-1-[(1R)-3-imino-5-nitro-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 381.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-[(1R)-3-imino-5-nitro-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 138974065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).