3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid

C16H14N2O4 — CID 122691161

IUPAC3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(C(=O)O)c1
InChIInChI=1S/C16H14N2O4/c1-8(19)13-9(2)22-15(18)12(7-17)14(13)10-4-3-5-11(6-10)16(20)21/h3-6,14H,18H2,1-2H3,(H,20,21)
InChIKeyHMOCCVKWOKRCKQ-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.06
Rot. Bonds3

About 3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid

3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid (PubChem CID 122691161) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid
PubChem CID122691161
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(C(=O)O)c1
InChIInChI=1S/C16H14N2O4/c1-8(19)13-9(2)22-15(18)12(7-17)14(13)10-4-3-5-11(6-10)16(20)21/h3-6,14H,18H2,1-2H3,(H,20,21)
InChIKeyHMOCCVKWOKRCKQ-UHFFFAOYSA-N
XLogP2.06
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile
CID 7831972
acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
CID 139060015
(4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile
CID 40534664
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
(4S)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610818
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
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
(4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 698512
6-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)pyridine-2-carbonitrile
CID 135297049
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 3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid?
The IUPAC name of 3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid (CID 122691161) is 3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid.
What is the SMILES notation for 3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid?
The canonical SMILES for 3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid is CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid?
The InChIKey is HMOCCVKWOKRCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-8(19)13-9(2)22-15(18)12(7-17)14(13)10-4-3-5-11(6-10)16(20)21/h3-6,14H,18H2,1-2H3,(H,20,21).
What are the key properties of 3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid?
3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid has a molecular weight of 298.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid is sourced from PubChem (CID 122691161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).