2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile

C16H10ClN3O5 — CID 122202223

IUPAC2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
SMILESCc1cc(=O)c2c(o1)C(c1ccc(Cl)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIInChI=1S/C16H10ClN3O5/c1-7-4-12(21)14-15(24-7)13(9(6-18)16(19)25-14)8-2-3-10(17)11(5-8)20(22)23/h2-5,13H,19H2,1H3
InChIKeyBOYCQGPBJBXZSW-UHFFFAOYSA-N
MW359.73 g/mol
LogP2.73
Rot. Bonds2

About 2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile

2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile (PubChem CID 122202223) has the molecular formula C16H10ClN3O5 and a molecular weight of 359.73 g/mol. Its IUPAC name is 2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
PubChem CID122202223
Molecular FormulaC16H10ClN3O5
Molecular Weight359.73 g/mol
Exact Mass359.03
IUPAC Name2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
SMILESCc1cc(=O)c2c(o1)C(c1ccc(Cl)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIInChI=1S/C16H10ClN3O5/c1-7-4-12(21)14-15(24-7)13(9(6-18)16(19)25-14)8-2-3-10(17)11(5-8)20(22)23/h2-5,13H,19H2,1H3
InChIKeyBOYCQGPBJBXZSW-UHFFFAOYSA-N
XLogP2.73
TPSA132.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.73
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-2-amino-4-(4-chloro-3-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1041814
(5S)-7-amino-5-(4-chloro-3-nitrophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613579
(4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 98155435
(4R)-6-amino-3-tert-butyl-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7182507
2-amino-4-(3-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 11838541
2-amino-4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile;ethanol
CID 90481421
(4S)-2-amino-6-(hydroxymethyl)-4-(4-methoxyphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 1478081
ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 98155512
2-amino-4-(4-bromophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 11838552
(4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 7353381
ethyl 6-amino-4-(4-chloro-3-nitrophenyl)-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate
CID 5121150
(4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1224991

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile (CID 122202223) is 2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile is Cc1cc(=O)c2c(o1)C(c1ccc(Cl)c([N+](=O)[O-])c1)C(C#N)=C(N)O2.
What is the InChIKey of 2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The InChIKey is BOYCQGPBJBXZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O5/c1-7-4-12(21)14-15(24-7)13(9(6-18)16(19)25-14)8-2-3-10(17)11(5-8)20(22)23/h2-5,13H,19H2,1H3.
What are the key properties of 2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile has a molecular weight of 359.73 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chloro-3-nitrophenyl)-6-methyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile is sourced from PubChem (CID 122202223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).