3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one

C20H14N2O6 — CID 101372648

IUPAC3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one
SMILESCC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14N2O6/c1-10(23)15-16(11-6-8-12(9-7-11)22(25)26)17-18(28-19(15)21)13-4-2-3-5-14(13)27-20(17)24/h2-9,16H,21H2,1H3
InChIKeyOJANAGDUXYKHJQ-UHFFFAOYSA-N
MW378.34 g/mol
LogP2.98
Rot. Bonds3

About 3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one

3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one (PubChem CID 101372648) has the molecular formula C20H14N2O6 and a molecular weight of 378.34 g/mol. Its IUPAC name is 3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one.

Molecular Properties

Compound Name3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one
PubChem CID101372648
Molecular FormulaC20H14N2O6
Molecular Weight378.34 g/mol
Exact Mass378.09
IUPAC Name3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one
SMILESCC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14N2O6/c1-10(23)15-16(11-6-8-12(9-7-11)22(25)26)17-18(28-19(15)21)13-4-2-3-5-14(13)27-20(17)24/h2-9,16H,21H2,1H3
InChIKeyOJANAGDUXYKHJQ-UHFFFAOYSA-N
XLogP2.98
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(4-nitrophenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 7348630
7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione
CID 57380802
ethyl (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 985619
(4S)-2-amino-4-[5-(4-nitrophenyl)furan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1286423
2-amino-4-[4-(cyanomethoxy)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxamide
CID 4222958
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
(4R)-2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 100817215
2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 102552229
methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 46914997
(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
2-amino-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491894

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one?
The IUPAC name of 3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one (CID 101372648) is 3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one.
What is the SMILES notation for 3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one?
The canonical SMILES for 3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one is CC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one?
The InChIKey is OJANAGDUXYKHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O6/c1-10(23)15-16(11-6-8-12(9-7-11)22(25)26)17-18(28-19(15)21)13-4-2-3-5-14(13)27-20(17)24/h2-9,16H,21H2,1H3.
What are the key properties of 3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one?
3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one has a molecular weight of 378.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one is sourced from PubChem (CID 101372648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).