6-amino-2-(4-chlorophenyl)-5-dimethoxyphosphoryl-4-oxopyran-3-carbonitrile

C14H12ClN2O5P — CID 102093267

IUPAC6-amino-2-(4-chlorophenyl)-5-dimethoxyphosphoryl-4-oxopyran-3-carbonitrile
SMILESCOP(=O)(OC)c1c(N)oc(-c2ccc(Cl)cc2)c(C#N)c1=O
InChIInChI=1S/C14H12ClN2O5P/c1-20-23(19,21-2)13-11(18)10(7-16)12(22-14(13)17)8-3-5-9(15)6-4-8/h3-6H,17H2,1-2H3
InChIKeyNNGBNBUBJXQTQO-UHFFFAOYSA-N
MW354.69 g/mol
LogP2.53
Rot. Bonds4

About 6-amino-2-(4-chlorophenyl)-5-dimethoxyphosphoryl-4-oxopyran-3-carbonitrile

6-amino-2-(4-chlorophenyl)-5-dimethoxyphosphoryl-4-oxopyran-3-carbonitrile (PubChem CID 102093267) has the molecular formula C14H12ClN2O5P and a molecular weight of 354.69 g/mol. Its IUPAC name is 6-amino-2-(4-chlorophenyl)-5-dimethoxyphosphoryl-4-oxopyran-3-carbonitrile.

Molecular Properties

Compound Name6-amino-2-(4-chlorophenyl)-5-dimethoxyphosphoryl-4-oxopyran-3-carbonitrile
PubChem CID102093267
Molecular FormulaC14H12ClN2O5P
Molecular Weight354.69 g/mol
Exact Mass354.02
IUPAC Name6-amino-2-(4-chlorophenyl)-5-dimethoxyphosphoryl-4-oxopyran-3-carbonitrile
SMILESCOP(=O)(OC)c1c(N)oc(-c2ccc(Cl)cc2)c(C#N)c1=O
InChIInChI=1S/C14H12ClN2O5P/c1-20-23(19,21-2)13-11(18)10(7-16)12(22-14(13)17)8-3-5-9(15)6-4-8/h3-6H,17H2,1-2H3
InChIKeyNNGBNBUBJXQTQO-UHFFFAOYSA-N
XLogP2.53
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.69
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-amino-5-dimethoxyphosphoryl-2-(4-methylphenyl)-4-oxopyran-3-carbonitrile
CID 15322341
6-amino-2-tert-butyl-5-dimethoxyphosphoryl-4-sulfanylidenepyran-3-carbonitrile
CID 5325142
7-methoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carbonitrile
CID 71378369
5-(4-chlorophenyl)-3-methylsulfinyl-1,2-oxazole-4-carbonitrile
CID 2819723
2-amino-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-6-oxopyridine-3,5-dicarbonitrile
CID 11689362
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
CID 23827034
2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile
CID 132540338
2-(4-chlorophenyl)-5-(dimethoxyphosphorylmethyl)-1,3,4-oxadiazole
CID 176515688
[5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate
CID 15833053
3-amino-5-(4-methoxyphenyl)-1,2-oxazole-4-carbonitrile
CID 83704376
2-amino-4-(3,4-difluorophenyl)-5-methylfuran-3-carbonitrile
CID 82475747
acetonitrile;4-chloroaniline
CID 174309916

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4-chlorophenyl)-5-dimethoxyphosphoryl-4-oxopyran-3-carbonitrile?
The IUPAC name of 6-amino-2-(4-chlorophenyl)-5-dimethoxyphosphoryl-4-oxopyran-3-carbonitrile (CID 102093267) is 6-amino-2-(4-chlorophenyl)-5-dimethoxyphosphoryl-4-oxopyran-3-carbonitrile.
What is the SMILES notation for 6-amino-2-(4-chlorophenyl)-5-dimethoxyphosphoryl-4-oxopyran-3-carbonitrile?
The canonical SMILES for 6-amino-2-(4-chlorophenyl)-5-dimethoxyphosphoryl-4-oxopyran-3-carbonitrile is COP(=O)(OC)c1c(N)oc(-c2ccc(Cl)cc2)c(C#N)c1=O.
What is the InChIKey of 6-amino-2-(4-chlorophenyl)-5-dimethoxyphosphoryl-4-oxopyran-3-carbonitrile?
The InChIKey is NNGBNBUBJXQTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN2O5P/c1-20-23(19,21-2)13-11(18)10(7-16)12(22-14(13)17)8-3-5-9(15)6-4-8/h3-6H,17H2,1-2H3.
What are the key properties of 6-amino-2-(4-chlorophenyl)-5-dimethoxyphosphoryl-4-oxopyran-3-carbonitrile?
6-amino-2-(4-chlorophenyl)-5-dimethoxyphosphoryl-4-oxopyran-3-carbonitrile has a molecular weight of 354.69 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(4-chlorophenyl)-5-dimethoxyphosphoryl-4-oxopyran-3-carbonitrile is sourced from PubChem (CID 102093267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).