2-amino-7-bromo-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile

C18H14Br2N2O3 — CID 10183404

IUPAC2-amino-7-bromo-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(Br)ccc32)cc(Br)c1OC
InChIInChI=1S/C18H14Br2N2O3/c1-23-15-6-9(5-13(20)17(15)24-2)16-11-4-3-10(19)7-14(11)25-18(22)12(16)8-21/h3-7,16H,22H2,1-2H3
InChIKeyJKZHSKUBNLYRBE-UHFFFAOYSA-N
MW466.13 g/mol
LogP4.45
Rot. Bonds3

About 2-amino-7-bromo-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile

2-amino-7-bromo-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile (PubChem CID 10183404) has the molecular formula C18H14Br2N2O3 and a molecular weight of 466.13 g/mol. Its IUPAC name is 2-amino-7-bromo-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-bromo-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
PubChem CID10183404
Molecular FormulaC18H14Br2N2O3
Molecular Weight466.13 g/mol
Exact Mass463.94
IUPAC Name2-amino-7-bromo-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(Br)ccc32)cc(Br)c1OC
InChIInChI=1S/C18H14Br2N2O3/c1-23-15-6-9(5-13(20)17(15)24-2)16-11-4-3-10(19)7-14(11)25-18(22)12(16)8-21/h3-7,16H,22H2,1-2H3
InChIKeyJKZHSKUBNLYRBE-UHFFFAOYSA-N
XLogP4.45
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.13
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-bromo-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-7-bromo-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile (CID 10183404) is 2-amino-7-bromo-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7-bromo-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-7-bromo-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3cc(Br)ccc32)cc(Br)c1OC.
What is the InChIKey of 2-amino-7-bromo-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile?
The InChIKey is JKZHSKUBNLYRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2N2O3/c1-23-15-6-9(5-13(20)17(15)24-2)16-11-4-3-10(19)7-14(11)25-18(22)12(16)8-21/h3-7,16H,22H2,1-2H3.
What are the key properties of 2-amino-7-bromo-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile?
2-amino-7-bromo-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile has a molecular weight of 466.13 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-bromo-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 10183404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).