2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C14H10N2O3 — CID 2855827

IUPAC2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCC1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21
InChIInChI=1S/C14H10N2O3/c1-7-9(6-15)13(16)19-12-8-4-2-3-5-10(8)18-14(17)11(7)12/h2-5,7H,16H2,1H3
InChIKeyHISMJRIIQSDFJO-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.98
Rot. Bonds

About 2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 2855827) has the molecular formula C14H10N2O3 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID2855827
Molecular FormulaC14H10N2O3
Molecular Weight254.24 g/mol
Exact Mass254.07
IUPAC Name2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCC1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21
InChIInChI=1S/C14H10N2O3/c1-7-9(6-15)13(16)19-12-8-4-2-3-5-10(8)18-14(17)11(7)12/h2-5,7H,16H2,1H3
InChIKeyHISMJRIIQSDFJO-UHFFFAOYSA-N
XLogP1.98
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680068
(4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680069
(4S)-2-amino-4-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 697860
(4S)-2-amino-4-(furan-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 699303
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 102552229
(4R)-2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 100817215
(4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 6934996
(4R)-2-amino-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 673966
2-amino-4-(1-methylindol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 139228785
2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 56694097

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 2855827) is 2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is CC1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.
What is the InChIKey of 2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is HISMJRIIQSDFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c1-7-9(6-15)13(16)19-12-8-4-2-3-5-10(8)18-14(17)11(7)12/h2-5,7H,16H2,1H3.
What are the key properties of 2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 254.24 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 2855827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).