dimethyl 10-[(E)-2-nitroethenyl]-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate

C18H16N2O7 — CID 6474609

IUPACdimethyl 10-[(E)-2-nitroethenyl]-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(=O)n2c1c(/C=C/[N+](=O)[O-])c1ccccc12
InChIInChI=1S/C18H16N2O7/c1-26-16(22)18(17(23)27-2)9-7-14(21)20-13-6-4-3-5-11(13)12(15(18)20)8-10-19(24)25/h3-6,8,10H,7,9H2,1-2H3/b10-8+
InChIKeyBVUVZXSVUJKHJH-CSKARUKUSA-N
MW372.33 g/mol
LogP1.91
Rot. Bonds4

About dimethyl 10-[(E)-2-nitroethenyl]-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate

dimethyl 10-[(E)-2-nitroethenyl]-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate (PubChem CID 6474609) has the molecular formula C18H16N2O7 and a molecular weight of 372.33 g/mol. Its IUPAC name is dimethyl 10-[(E)-2-nitroethenyl]-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl 10-[(E)-2-nitroethenyl]-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate
PubChem CID6474609
Molecular FormulaC18H16N2O7
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Namedimethyl 10-[(E)-2-nitroethenyl]-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(=O)n2c1c(/C=C/[N+](=O)[O-])c1ccccc12
InChIInChI=1S/C18H16N2O7/c1-26-16(22)18(17(23)27-2)9-7-14(21)20-13-6-4-3-5-11(13)12(15(18)20)8-10-19(24)25/h3-6,8,10H,7,9H2,1-2H3/b10-8+
InChIKeyBVUVZXSVUJKHJH-CSKARUKUSA-N
XLogP1.91
TPSA117.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

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methyl (5E,6S,7S)-7-(acetoxymethyl)-5-ethylidene-1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole-7-carboxylate
CID 135397929
dimethyl 6-hydroxy-10-[(E)-2-nitrovinyl]-7,8-dihydro-6H-pyrido[1,2-a]indole-9,9-dicarboxylate
CID 6474608
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methyl (13S,15S)-15-ethyl-11-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
CID 12444830
methyl (1S,2S,16Z)-16-ethylidene-2-(hydroxymethyl)-14-oxido-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 101702518
Stemmadenine acetate
CID 165412418
methyl (1S,2S)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 171904537
methyl 9-(4-fluorophenyl)-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indole-7-carboxylate
CID 135068236
Methyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate
CID 11974894
Ethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate
CID 25267808

Frequently Asked Questions

What is the IUPAC name of dimethyl 10-[(E)-2-nitroethenyl]-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate?
The IUPAC name of dimethyl 10-[(E)-2-nitroethenyl]-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate (CID 6474609) is dimethyl 10-[(E)-2-nitroethenyl]-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate.
What is the SMILES notation for dimethyl 10-[(E)-2-nitroethenyl]-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate?
The canonical SMILES for dimethyl 10-[(E)-2-nitroethenyl]-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate is COC(=O)C1(C(=O)OC)CCC(=O)n2c1c(/C=C/[N+](=O)[O-])c1ccccc12.
What is the InChIKey of dimethyl 10-[(E)-2-nitroethenyl]-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate?
The InChIKey is BVUVZXSVUJKHJH-CSKARUKUSA-N. The full InChI is InChI=1S/C18H16N2O7/c1-26-16(22)18(17(23)27-2)9-7-14(21)20-13-6-4-3-5-11(13)12(15(18)20)8-10-19(24)25/h3-6,8,10H,7,9H2,1-2H3/b10-8+.
What are the key properties of dimethyl 10-[(E)-2-nitroethenyl]-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate?
dimethyl 10-[(E)-2-nitroethenyl]-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate has a molecular weight of 372.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 10-[(E)-2-nitroethenyl]-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate is sourced from PubChem (CID 6474609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).