2-amino-4-(3-methylphenyl)-4H-pyran-3,5-dicarbonitrile

C14H11N3O — CID 135121444

IUPAC2-amino-4-(3-methylphenyl)-4H-pyran-3,5-dicarbonitrile
SMILESCc1cccc(C2C(C#N)=COC(N)=C2C#N)c1
InChIInChI=1S/C14H11N3O/c1-9-3-2-4-10(5-9)13-11(6-15)8-18-14(17)12(13)7-16/h2-5,8,13H,17H2,1H3
InChIKeyCSOHDYCOCDPJJL-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.21
Rot. Bonds1

About 2-amino-4-(3-methylphenyl)-4H-pyran-3,5-dicarbonitrile

2-amino-4-(3-methylphenyl)-4H-pyran-3,5-dicarbonitrile (PubChem CID 135121444) has the molecular formula C14H11N3O and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-amino-4-(3-methylphenyl)-4H-pyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-methylphenyl)-4H-pyran-3,5-dicarbonitrile
PubChem CID135121444
Molecular FormulaC14H11N3O
Molecular Weight237.26 g/mol
Exact Mass237.09
IUPAC Name2-amino-4-(3-methylphenyl)-4H-pyran-3,5-dicarbonitrile
SMILESCc1cccc(C2C(C#N)=COC(N)=C2C#N)c1
InChIInChI=1S/C14H11N3O/c1-9-3-2-4-10(5-9)13-11(6-15)8-18-14(17)12(13)7-16/h2-5,8,13H,17H2,1H3
InChIKeyCSOHDYCOCDPJJL-UHFFFAOYSA-N
XLogP2.21
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile
CID 7831972
2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile
CID 135121463
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3156182
3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid
CID 122691161
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
2-amino-5-benzoyl-4-(3-fluorophenyl)-6-phenyl-4H-pyran-3-carbonitrile
CID 5032104
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
(8E)-2-amino-6-ethyl-4-(3-methylphenyl)-8-[(3-methylphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 6300018
2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile
CID 684199
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-methylphenyl)-4H-pyran-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(3-methylphenyl)-4H-pyran-3,5-dicarbonitrile (CID 135121444) is 2-amino-4-(3-methylphenyl)-4H-pyran-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(3-methylphenyl)-4H-pyran-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(3-methylphenyl)-4H-pyran-3,5-dicarbonitrile is Cc1cccc(C2C(C#N)=COC(N)=C2C#N)c1.
What is the InChIKey of 2-amino-4-(3-methylphenyl)-4H-pyran-3,5-dicarbonitrile?
The InChIKey is CSOHDYCOCDPJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O/c1-9-3-2-4-10(5-9)13-11(6-15)8-18-14(17)12(13)7-16/h2-5,8,13H,17H2,1H3.
What are the key properties of 2-amino-4-(3-methylphenyl)-4H-pyran-3,5-dicarbonitrile?
2-amino-4-(3-methylphenyl)-4H-pyran-3,5-dicarbonitrile has a molecular weight of 237.26 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-methylphenyl)-4H-pyran-3,5-dicarbonitrile is sourced from PubChem (CID 135121444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).