2-[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetonitrile

C16H15N3O5 — CID 50885383

IUPAC2-[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
SMILESCOc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1OCC#N
InChIInChI=1S/C16H15N3O5/c1-18-14(20)11(15(21)19(2)16(18)22)9-10-5-4-6-12(23-3)13(10)24-8-7-17/h4-6,9H,8H2,1-3H3
InChIKeyWWVYTMPCSWOQFW-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.03
Rot. Bonds4

About 2-[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetonitrile

2-[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetonitrile (PubChem CID 50885383) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
PubChem CID50885383
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name2-[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
SMILESCOc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1OCC#N
InChIInChI=1S/C16H15N3O5/c1-18-14(20)11(15(21)19(2)16(18)22)9-10-5-4-6-12(23-3)13(10)24-8-7-17/h4-6,9H,8H2,1-3H3
InChIKeyWWVYTMPCSWOQFW-UHFFFAOYSA-N
XLogP1.03
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile
CID 6090733
(2S)-2-[2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126238310
methyl 5-[[(4Z)-4-[[2-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124550112
4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 2937111
5-[(2,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2833221
2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 124552403
2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile
CID 43471913
2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
CID 4560575
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1271395
2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile
CID 126294402
5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 50871118
(4E)-4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6188383

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetonitrile (CID 50885383) is 2-[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetonitrile is COc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1OCC#N.
What is the InChIKey of 2-[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetonitrile?
The InChIKey is WWVYTMPCSWOQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-18-14(20)11(15(21)19(2)16(18)22)9-10-5-4-6-12(23-3)13(10)24-8-7-17/h4-6,9H,8H2,1-3H3.
What are the key properties of 2-[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetonitrile?
2-[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetonitrile has a molecular weight of 329.31 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 50885383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).