but-2-enedioic acid;5-(1H-inden-2-ylmethyl)-4,5-dihydro-1H-imidazole

C17H18N2O4 — CID 70274452

IUPACbut-2-enedioic acid;5-(1H-inden-2-ylmethyl)-4,5-dihydro-1H-imidazole
SMILESC1=NCC(CC2=Cc3ccccc3C2)N1.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H14N2.C4H4O4/c1-2-4-12-6-10(5-11(12)3-1)7-13-8-14-9-15-13;5-3(6)1-2-4(7)8/h1-5,9,13H,6-8H2,(H,14,15);1-2H,(H,5,6)(H,7,8)
InChIKeyHGHGLDHWCOFIRY-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.73
Rot. Bonds4

About but-2-enedioic acid;5-(1H-inden-2-ylmethyl)-4,5-dihydro-1H-imidazole

but-2-enedioic acid;5-(1H-inden-2-ylmethyl)-4,5-dihydro-1H-imidazole (PubChem CID 70274452) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is but-2-enedioic acid;5-(1H-inden-2-ylmethyl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Namebut-2-enedioic acid;5-(1H-inden-2-ylmethyl)-4,5-dihydro-1H-imidazole
PubChem CID70274452
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namebut-2-enedioic acid;5-(1H-inden-2-ylmethyl)-4,5-dihydro-1H-imidazole
SMILESC1=NCC(CC2=Cc3ccccc3C2)N1.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H14N2.C4H4O4/c1-2-4-12-6-10(5-11(12)3-1)7-13-8-14-9-15-13;5-3(6)1-2-4(7)8/h1-5,9,13H,6-8H2,(H,14,15);1-2H,(H,5,6)(H,7,8)
InChIKeyHGHGLDHWCOFIRY-UHFFFAOYSA-N
XLogP1.73
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;5-(1H-inden-2-ylmethyl)-4,5-dihydro-1H-imidazole?
The IUPAC name of but-2-enedioic acid;5-(1H-inden-2-ylmethyl)-4,5-dihydro-1H-imidazole (CID 70274452) is but-2-enedioic acid;5-(1H-inden-2-ylmethyl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for but-2-enedioic acid;5-(1H-inden-2-ylmethyl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for but-2-enedioic acid;5-(1H-inden-2-ylmethyl)-4,5-dihydro-1H-imidazole is C1=NCC(CC2=Cc3ccccc3C2)N1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;5-(1H-inden-2-ylmethyl)-4,5-dihydro-1H-imidazole?
The InChIKey is HGHGLDHWCOFIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.C4H4O4/c1-2-4-12-6-10(5-11(12)3-1)7-13-8-14-9-15-13;5-3(6)1-2-4(7)8/h1-5,9,13H,6-8H2,(H,14,15);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;5-(1H-inden-2-ylmethyl)-4,5-dihydro-1H-imidazole?
but-2-enedioic acid;5-(1H-inden-2-ylmethyl)-4,5-dihydro-1H-imidazole has a molecular weight of 314.34 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;5-(1H-inden-2-ylmethyl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 70274452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).