methyl 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate

C13H12N2O4 — CID 879823

IUPACmethyl 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C13H12N2O4/c1-19-13(16)9-14-8-10(6-7-15(17)18)11-4-2-3-5-12(11)14/h2-8H,9H2,1H3/b7-6+
InChIKeyQLWQCYGEGSGDBF-VOTSOKGWSA-N
MW260.25 g/mol
LogP2.06
Rot. Bonds4

About methyl 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate

methyl 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate (PubChem CID 879823) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate
PubChem CID879823
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Namemethyl 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C13H12N2O4/c1-19-13(16)9-14-8-10(6-7-15(17)18)11-4-2-3-5-12(11)14/h2-8H,9H2,1H3/b7-6+
InChIKeyQLWQCYGEGSGDBF-VOTSOKGWSA-N
XLogP2.06
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate (CID 879823) is methyl 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate is COC(=O)Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21.
What is the InChIKey of methyl 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate?
The InChIKey is QLWQCYGEGSGDBF-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-19-13(16)9-14-8-10(6-7-15(17)18)11-4-2-3-5-12(11)14/h2-8H,9H2,1H3/b7-6+.
What are the key properties of methyl 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate?
methyl 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate has a molecular weight of 260.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate is sourced from PubChem (CID 879823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).