1-O-benzyl 4-O-nitro (Z)-but-2-enedioate

C11H9NO6 — CID 174849176

IUPAC1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)O[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C11H9NO6/c13-10(6-7-11(14)18-12(15)16)17-8-9-4-2-1-3-5-9/h1-7H,8H2/b7-6-
InChIKeyGSVVZOIZVLMPFM-SREVYHEPSA-N
MW251.19 g/mol
LogP1.02
Rot. Bonds5

About 1-O-benzyl 4-O-nitro (Z)-but-2-enedioate

1-O-benzyl 4-O-nitro (Z)-but-2-enedioate (PubChem CID 174849176) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is 1-O-benzyl 4-O-nitro (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
PubChem CID174849176
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Name1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)O[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C11H9NO6/c13-10(6-7-11(14)18-12(15)16)17-8-9-4-2-1-3-5-9/h1-7H,8H2/b7-6-
InChIKeyGSVVZOIZVLMPFM-SREVYHEPSA-N
XLogP1.02
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 2-O-nitro oxalate
CID 174376297
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
benzyl (E)-but-2-enoate
CID 5356259
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
benzyl (E)-3-cyanoprop-2-enoate
CID 15285348
benzyl 3-nitropropanoate
CID 22960472
benzyl hex-2-enoate
CID 3828590

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-nitro (Z)-but-2-enedioate?
The IUPAC name of 1-O-benzyl 4-O-nitro (Z)-but-2-enedioate (CID 174849176) is 1-O-benzyl 4-O-nitro (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-benzyl 4-O-nitro (Z)-but-2-enedioate?
The canonical SMILES for 1-O-benzyl 4-O-nitro (Z)-but-2-enedioate is O=C(/C=C\C(=O)O[N+](=O)[O-])OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-nitro (Z)-but-2-enedioate?
The InChIKey is GSVVZOIZVLMPFM-SREVYHEPSA-N. The full InChI is InChI=1S/C11H9NO6/c13-10(6-7-11(14)18-12(15)16)17-8-9-4-2-1-3-5-9/h1-7H,8H2/b7-6-.
What are the key properties of 1-O-benzyl 4-O-nitro (Z)-but-2-enedioate?
1-O-benzyl 4-O-nitro (Z)-but-2-enedioate has a molecular weight of 251.19 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-nitro (Z)-but-2-enedioate is sourced from PubChem (CID 174849176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).