2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile

C18H13N5O4 — CID 133188581

IUPAC2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile
SMILESCc1c2c(n(C)c(=O)c1C#N)OC(N)=C(C#N)C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13N5O4/c1-9-12(7-19)17(24)22(2)18-14(9)15(13(8-20)16(21)27-18)10-4-3-5-11(6-10)23(25)26/h3-6,15H,21H2,1-2H3
InChIKeyMFXCQXUYESDQDN-UHFFFAOYSA-N
MW363.33 g/mol
LogP1.69
Rot. Bonds2

About 2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile

2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile (PubChem CID 133188581) has the molecular formula C18H13N5O4 and a molecular weight of 363.33 g/mol. Its IUPAC name is 2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile.

Molecular Properties

Compound Name2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile
PubChem CID133188581
Molecular FormulaC18H13N5O4
Molecular Weight363.33 g/mol
Exact Mass363.10
IUPAC Name2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile
SMILESCc1c2c(n(C)c(=O)c1C#N)OC(N)=C(C#N)C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13N5O4/c1-9-12(7-19)17(24)22(2)18-14(9)15(13(8-20)16(21)27-18)10-4-3-5-11(6-10)23(25)26/h3-6,15H,21H2,1-2H3
InChIKeyMFXCQXUYESDQDN-UHFFFAOYSA-N
XLogP1.69
TPSA147.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-amino-1,3-dimethyl-2,4-dioxo-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 2815157
2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5175737
2-amino-7-methyl-4-(3-nitrophenyl)-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3711077
(4S)-6-amino-3-tert-butyl-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 701585
(4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile
CID 26414094
(8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile
CID 7012371
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792
2-amino-6-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920271
2-amino-6-methyl-4-(4-nitrophenyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23475586
2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile
CID 132932540
7-amino-5-(2,6-dichlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 4625785
7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 616306

Frequently Asked Questions

What is the IUPAC name of 2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile?
The IUPAC name of 2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile (CID 133188581) is 2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile.
What is the SMILES notation for 2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile?
The canonical SMILES for 2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile is Cc1c2c(n(C)c(=O)c1C#N)OC(N)=C(C#N)C2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile?
The InChIKey is MFXCQXUYESDQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4/c1-9-12(7-19)17(24)22(2)18-14(9)15(13(8-20)16(21)27-18)10-4-3-5-11(6-10)23(25)26/h3-6,15H,21H2,1-2H3.
What are the key properties of 2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile?
2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile has a molecular weight of 363.33 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile is sourced from PubChem (CID 133188581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).