2-(3-methoxy-4-methylphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile

C15H15N3O2 — CID 107972440

IUPAC2-(3-methoxy-4-methylphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
SMILESCOc1cc(C(C#N)C(=O)c2cn(C)cn2)ccc1C
InChIInChI=1S/C15H15N3O2/c1-10-4-5-11(6-14(10)20-3)12(7-16)15(19)13-8-18(2)9-17-13/h4-6,8-9,12H,1-3H3
InChIKeyCUKCHPXMGCNRCQ-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.23
Rot. Bonds4

About 2-(3-methoxy-4-methylphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile

2-(3-methoxy-4-methylphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile (PubChem CID 107972440) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(3-methoxy-4-methylphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-methoxy-4-methylphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
PubChem CID107972440
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name2-(3-methoxy-4-methylphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
SMILESCOc1cc(C(C#N)C(=O)c2cn(C)cn2)ccc1C
InChIInChI=1S/C15H15N3O2/c1-10-4-5-11(6-14(10)20-3)12(7-16)15(19)13-8-18(2)9-17-13/h4-6,8-9,12H,1-3H3
InChIKeyCUKCHPXMGCNRCQ-UHFFFAOYSA-N
XLogP2.23
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
CID 114022657
2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
CID 107972442
3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525107
2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 57409743
2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 174712618
methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate
CID 82114134
2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile
CID 82115822
1-amino-1-(3-methoxy-4-methylphenyl)propan-2-one
CID 55296322
(3,4-dimethylphenyl)-(1-methylimidazol-4-yl)methanone
CID 107976703
2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile
CID 62902246
(2R)-2-(3-methoxy-4-methylphenyl)propanoic acid
CID 118199604
(3S)-3-(3-methoxy-4-methylphenyl)butan-2-one
CID 143900211

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-methylphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-methoxy-4-methylphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile (CID 107972440) is 2-(3-methoxy-4-methylphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-methoxy-4-methylphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-methoxy-4-methylphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile is COc1cc(C(C#N)C(=O)c2cn(C)cn2)ccc1C.
What is the InChIKey of 2-(3-methoxy-4-methylphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile?
The InChIKey is CUKCHPXMGCNRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-10-4-5-11(6-14(10)20-3)12(7-16)15(19)13-8-18(2)9-17-13/h4-6,8-9,12H,1-3H3.
What are the key properties of 2-(3-methoxy-4-methylphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile?
2-(3-methoxy-4-methylphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile has a molecular weight of 269.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-methylphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile is sourced from PubChem (CID 107972440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).