(1E)-1-(1H-imidazol-5-ylmethylidene)-2,3-dihydroindene-5-carbonitrile;oxalic acid

C16H13N3O4 — CID 11404138

IUPAC(1E)-1-(1H-imidazol-5-ylmethylidene)-2,3-dihydroindene-5-carbonitrile;oxalic acid
SMILESN#Cc1ccc2c(c1)CC/C2=C\c1cnc[nH]1.O=C(O)C(=O)O
InChIInChI=1S/C14H11N3.C2H2O4/c15-7-10-1-4-14-11(5-10)2-3-12(14)6-13-8-16-9-17-13;3-1(4)2(5)6/h1,4-6,8-9H,2-3H2,(H,16,17);(H,3,4)(H,5,6)/b12-6+;
InChIKeyITIVWBRPMUWLRP-WXIWBVQFSA-N
MW311.30 g/mol
LogP1.92
Rot. Bonds1

About (1E)-1-(1H-imidazol-5-ylmethylidene)-2,3-dihydroindene-5-carbonitrile;oxalic acid

(1E)-1-(1H-imidazol-5-ylmethylidene)-2,3-dihydroindene-5-carbonitrile;oxalic acid (PubChem CID 11404138) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is (1E)-1-(1H-imidazol-5-ylmethylidene)-2,3-dihydroindene-5-carbonitrile;oxalic acid.

Molecular Properties

Compound Name(1E)-1-(1H-imidazol-5-ylmethylidene)-2,3-dihydroindene-5-carbonitrile;oxalic acid
PubChem CID11404138
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name(1E)-1-(1H-imidazol-5-ylmethylidene)-2,3-dihydroindene-5-carbonitrile;oxalic acid
SMILESN#Cc1ccc2c(c1)CC/C2=C\c1cnc[nH]1.O=C(O)C(=O)O
InChIInChI=1S/C14H11N3.C2H2O4/c15-7-10-1-4-14-11(5-10)2-3-12(14)6-13-8-16-9-17-13;3-1(4)2(5)6/h1,4-6,8-9H,2-3H2,(H,16,17);(H,3,4)(H,5,6)/b12-6+;
InChIKeyITIVWBRPMUWLRP-WXIWBVQFSA-N
XLogP1.92
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(1H-imidazol-5-ylmethylidene)-2,3-dihydroindene-5-carbonitrile;oxalic acid?
The IUPAC name of (1E)-1-(1H-imidazol-5-ylmethylidene)-2,3-dihydroindene-5-carbonitrile;oxalic acid (CID 11404138) is (1E)-1-(1H-imidazol-5-ylmethylidene)-2,3-dihydroindene-5-carbonitrile;oxalic acid.
What is the SMILES notation for (1E)-1-(1H-imidazol-5-ylmethylidene)-2,3-dihydroindene-5-carbonitrile;oxalic acid?
The canonical SMILES for (1E)-1-(1H-imidazol-5-ylmethylidene)-2,3-dihydroindene-5-carbonitrile;oxalic acid is N#Cc1ccc2c(c1)CC/C2=C\c1cnc[nH]1.O=C(O)C(=O)O.
What is the InChIKey of (1E)-1-(1H-imidazol-5-ylmethylidene)-2,3-dihydroindene-5-carbonitrile;oxalic acid?
The InChIKey is ITIVWBRPMUWLRP-WXIWBVQFSA-N. The full InChI is InChI=1S/C14H11N3.C2H2O4/c15-7-10-1-4-14-11(5-10)2-3-12(14)6-13-8-16-9-17-13;3-1(4)2(5)6/h1,4-6,8-9H,2-3H2,(H,16,17);(H,3,4)(H,5,6)/b12-6+;.
What are the key properties of (1E)-1-(1H-imidazol-5-ylmethylidene)-2,3-dihydroindene-5-carbonitrile;oxalic acid?
(1E)-1-(1H-imidazol-5-ylmethylidene)-2,3-dihydroindene-5-carbonitrile;oxalic acid has a molecular weight of 311.30 g/mol, XLogP of 1.92, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(1H-imidazol-5-ylmethylidene)-2,3-dihydroindene-5-carbonitrile;oxalic acid is sourced from PubChem (CID 11404138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).