4-[7-(methoxymethoxy)indolizine-3-carbonyl]benzonitrile

C18H14N2O3 — CID 86253004

IUPAC4-[7-(methoxymethoxy)indolizine-3-carbonyl]benzonitrile
SMILESCOCOc1ccn2c(C(=O)c3ccc(C#N)cc3)ccc2c1
InChIInChI=1S/C18H14N2O3/c1-22-12-23-16-8-9-20-15(10-16)6-7-17(20)18(21)14-4-2-13(11-19)3-5-14/h2-10H,12H2,1H3
InChIKeyXSRBUVBJAAVXDZ-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.02
Rot. Bonds5

About 4-[7-(methoxymethoxy)indolizine-3-carbonyl]benzonitrile

4-[7-(methoxymethoxy)indolizine-3-carbonyl]benzonitrile (PubChem CID 86253004) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-[7-(methoxymethoxy)indolizine-3-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[7-(methoxymethoxy)indolizine-3-carbonyl]benzonitrile
PubChem CID86253004
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name4-[7-(methoxymethoxy)indolizine-3-carbonyl]benzonitrile
SMILESCOCOc1ccn2c(C(=O)c3ccc(C#N)cc3)ccc2c1
InChIInChI=1S/C18H14N2O3/c1-22-12-23-16-8-9-20-15(10-16)6-7-17(20)18(21)14-4-2-13(11-19)3-5-14/h2-10H,12H2,1H3
InChIKeyXSRBUVBJAAVXDZ-UHFFFAOYSA-N
XLogP3.02
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(methoxymethoxy)-2-methylpyridin-1-ium-1-yl]acetyl]benzonitrile
CID 101423076
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(4-methoxybenzoyl)indolizine-7-carbonitrile
CID 122189024
4-(3-ethylimidazole-4-carbonyl)benzonitrile
CID 71711430
4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]benzonitrile
CID 57430908
4-[2-(1-methylpyrrol-3-yl)-2-oxoethoxy]benzonitrile
CID 31411184
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile
CID 43800326
dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate
CID 91103764
2-hydroxy-1-[3-(methoxymethoxy)phenyl]ethanone
CID 140768864
1,4-bis(methoxymethoxy)benzene
CID 542643
7-[3-[5-(methoxymethoxy)-2-nitrophenyl]prop-2-enoyl]naphthalene-2-carbonitrile
CID 73033650
3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile
CID 161239884

Frequently Asked Questions

What is the IUPAC name of 4-[7-(methoxymethoxy)indolizine-3-carbonyl]benzonitrile?
The IUPAC name of 4-[7-(methoxymethoxy)indolizine-3-carbonyl]benzonitrile (CID 86253004) is 4-[7-(methoxymethoxy)indolizine-3-carbonyl]benzonitrile.
What is the SMILES notation for 4-[7-(methoxymethoxy)indolizine-3-carbonyl]benzonitrile?
The canonical SMILES for 4-[7-(methoxymethoxy)indolizine-3-carbonyl]benzonitrile is COCOc1ccn2c(C(=O)c3ccc(C#N)cc3)ccc2c1.
What is the InChIKey of 4-[7-(methoxymethoxy)indolizine-3-carbonyl]benzonitrile?
The InChIKey is XSRBUVBJAAVXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-22-12-23-16-8-9-20-15(10-16)6-7-17(20)18(21)14-4-2-13(11-19)3-5-14/h2-10H,12H2,1H3.
What are the key properties of 4-[7-(methoxymethoxy)indolizine-3-carbonyl]benzonitrile?
4-[7-(methoxymethoxy)indolizine-3-carbonyl]benzonitrile has a molecular weight of 306.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(methoxymethoxy)indolizine-3-carbonyl]benzonitrile is sourced from PubChem (CID 86253004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).