2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-oxobutanal

C11H10N2O3 — CID 54389419

IUPAC2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-oxobutanal
SMILESO=CC(C(=O)Cc1ncc[nH]1)c1ccco1
InChIInChI=1S/C11H10N2O3/c14-7-8(10-2-1-5-16-10)9(15)6-11-12-3-4-13-11/h1-5,7-8H,6H2,(H,12,13)
InChIKeyBNXCXKLHPSFCKI-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.10
Rot. Bonds5

About 2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-oxobutanal

2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-oxobutanal (PubChem CID 54389419) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-oxobutanal.

Molecular Properties

Compound Name2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-oxobutanal
PubChem CID54389419
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-oxobutanal
SMILESO=CC(C(=O)Cc1ncc[nH]1)c1ccco1
InChIInChI=1S/C11H10N2O3/c14-7-8(10-2-1-5-16-10)9(15)6-11-12-3-4-13-11/h1-5,7-8H,6H2,(H,12,13)
InChIKeyBNXCXKLHPSFCKI-UHFFFAOYSA-N
XLogP1.10
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-oxobutanal?
The IUPAC name of 2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-oxobutanal (CID 54389419) is 2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-oxobutanal.
What is the SMILES notation for 2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-oxobutanal?
The canonical SMILES for 2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-oxobutanal is O=CC(C(=O)Cc1ncc[nH]1)c1ccco1.
What is the InChIKey of 2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-oxobutanal?
The InChIKey is BNXCXKLHPSFCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-7-8(10-2-1-5-16-10)9(15)6-11-12-3-4-13-11/h1-5,7-8H,6H2,(H,12,13).
What are the key properties of 2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-oxobutanal?
2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-oxobutanal has a molecular weight of 218.21 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-oxobutanal is sourced from PubChem (CID 54389419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).