2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C20H13BrN2O4 — CID 146595442

IUPAC2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCOc1ccc2c3c(c(=O)oc2c1)C(c1ccc(Br)cc1)C(C#N)=C(N)O3
InChIInChI=1S/C20H13BrN2O4/c1-25-12-6-7-13-15(8-12)26-20(24)17-16(10-2-4-11(21)5-3-10)14(9-22)19(23)27-18(13)17/h2-8,16H,23H2,1H3
InChIKeyLLUWBFIFUQUMTB-UHFFFAOYSA-N
MW425.24 g/mol
LogP3.78
Rot. Bonds2

About 2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 146595442) has the molecular formula C20H13BrN2O4 and a molecular weight of 425.24 g/mol. Its IUPAC name is 2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID146595442
Molecular FormulaC20H13BrN2O4
Molecular Weight425.24 g/mol
Exact Mass424.01
IUPAC Name2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCOc1ccc2c3c(c(=O)oc2c1)C(c1ccc(Br)cc1)C(C#N)=C(N)O3
InChIInChI=1S/C20H13BrN2O4/c1-25-12-6-7-13-15(8-12)26-20(24)17-16(10-2-4-11(21)5-3-10)14(9-22)19(23)27-18(13)17/h2-8,16H,23H2,1H3
InChIKeyLLUWBFIFUQUMTB-UHFFFAOYSA-N
XLogP3.78
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-8-methoxy-5-oxo-4-(4-pyrimidin-5-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491782
2-amino-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491894
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 689723
2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
2-amino-9-methoxy-5-oxo-4-(4-pyridin-3-ylphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491728
2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane
CID 158420909
(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1204077
2-amino-4-(2-fluoro-4-pyridin-3-ylphenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491863
2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491760
2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 56694097
4-amino-11,17-dimethoxy-6-(4-methoxyphenyl)-8-oxo-3,9,13-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),4,10,12(16),14-hexaene-5-carbonitrile
CID 100998992
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 146595442) is 2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is COc1ccc2c3c(c(=O)oc2c1)C(c1ccc(Br)cc1)C(C#N)=C(N)O3.
What is the InChIKey of 2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is LLUWBFIFUQUMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2O4/c1-25-12-6-7-13-15(8-12)26-20(24)17-16(10-2-4-11(21)5-3-10)14(9-22)19(23)27-18(13)17/h2-8,16H,23H2,1H3.
What are the key properties of 2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 425.24 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 146595442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).