3-[5-[(2-amino-1-methyl-5-oxoimidazol-4-ylidene)methyl]furan-2-yl]-4-methoxybenzonitrile

C17H14N4O3 — CID 66910268

IUPAC3-[5-[(2-amino-1-methyl-5-oxoimidazol-4-ylidene)methyl]furan-2-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccc(C=C2N=C(N)N(C)C2=O)o1
InChIInChI=1S/C17H14N4O3/c1-21-16(22)13(20-17(21)19)8-11-4-6-15(24-11)12-7-10(9-18)3-5-14(12)23-2/h3-8H,1-2H3,(H2,19,20)
InChIKeyAEHIRFOTMSHNQA-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.95
Rot. Bonds3

About 3-[5-[(2-amino-1-methyl-5-oxoimidazol-4-ylidene)methyl]furan-2-yl]-4-methoxybenzonitrile

3-[5-[(2-amino-1-methyl-5-oxoimidazol-4-ylidene)methyl]furan-2-yl]-4-methoxybenzonitrile (PubChem CID 66910268) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-[5-[(2-amino-1-methyl-5-oxoimidazol-4-ylidene)methyl]furan-2-yl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[5-[(2-amino-1-methyl-5-oxoimidazol-4-ylidene)methyl]furan-2-yl]-4-methoxybenzonitrile
PubChem CID66910268
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name3-[5-[(2-amino-1-methyl-5-oxoimidazol-4-ylidene)methyl]furan-2-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccc(C=C2N=C(N)N(C)C2=O)o1
InChIInChI=1S/C17H14N4O3/c1-21-16(22)13(20-17(21)19)8-11-4-6-15(24-11)12-7-10(9-18)3-5-14(12)23-2/h3-8H,1-2H3,(H2,19,20)
InChIKeyAEHIRFOTMSHNQA-UHFFFAOYSA-N
XLogP1.95
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[5-[(2-amino-1-methyl-5-oxoimidazol-4-ylidene)methyl]furan-2-yl]-4-methoxybenzonitrile?
The IUPAC name of 3-[5-[(2-amino-1-methyl-5-oxoimidazol-4-ylidene)methyl]furan-2-yl]-4-methoxybenzonitrile (CID 66910268) is 3-[5-[(2-amino-1-methyl-5-oxoimidazol-4-ylidene)methyl]furan-2-yl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[5-[(2-amino-1-methyl-5-oxoimidazol-4-ylidene)methyl]furan-2-yl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[5-[(2-amino-1-methyl-5-oxoimidazol-4-ylidene)methyl]furan-2-yl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1-c1ccc(C=C2N=C(N)N(C)C2=O)o1.
What is the InChIKey of 3-[5-[(2-amino-1-methyl-5-oxoimidazol-4-ylidene)methyl]furan-2-yl]-4-methoxybenzonitrile?
The InChIKey is AEHIRFOTMSHNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-21-16(22)13(20-17(21)19)8-11-4-6-15(24-11)12-7-10(9-18)3-5-14(12)23-2/h3-8H,1-2H3,(H2,19,20).
What are the key properties of 3-[5-[(2-amino-1-methyl-5-oxoimidazol-4-ylidene)methyl]furan-2-yl]-4-methoxybenzonitrile?
3-[5-[(2-amino-1-methyl-5-oxoimidazol-4-ylidene)methyl]furan-2-yl]-4-methoxybenzonitrile has a molecular weight of 322.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-amino-1-methyl-5-oxoimidazol-4-ylidene)methyl]furan-2-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 66910268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).