2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile

C17H13BrN2O2 — CID 10108957

IUPAC2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
SMILESCOc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(Br)c1
InChIInChI=1S/C17H13BrN2O2/c1-21-12-5-6-13-15(8-12)22-17(20)14(9-19)16(13)10-3-2-4-11(18)7-10/h2-8,16H,20H2,1H3
InChIKeyAZWHYMCLZCJZKA-UHFFFAOYSA-N
MW357.21 g/mol
LogP3.68
Rot. Bonds2

About 2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile

2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile (PubChem CID 10108957) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is 2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
PubChem CID10108957
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Name2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
SMILESCOc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(Br)c1
InChIInChI=1S/C17H13BrN2O2/c1-21-12-5-6-13-15(8-12)22-17(20)14(9-19)16(13)10-3-2-4-11(18)7-10/h2-8,16H,20H2,1H3
InChIKeyAZWHYMCLZCJZKA-UHFFFAOYSA-N
XLogP3.68
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(3,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 9923922
2-Amino-7-hydroxy-4-phenyl-4H-chromene-3-carbonitrile
CID 604603
2-amino-7-methoxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 9879649
2-amino-7-methoxy-4-(3-methoxyphenyl)-4H-1-benzopyran-3-carbonitrile
CID 92974409
2-amino-5-hydroxy-4-(4-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 2842645
2-Amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 604523
2-Amino-4-(2-fluorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 604608
2-amino-4-(2,4-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 73143827
2-amino-4-(2-ethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 78738037
2-amino-4-(2,3-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 78738043
2-amino-4-(3,4-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 91972340
2-amino-7-methoxy-4-(4-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 102565298

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile (CID 10108957) is 2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile is COc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(Br)c1.
What is the InChIKey of 2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile?
The InChIKey is AZWHYMCLZCJZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c1-21-12-5-6-13-15(8-12)22-17(20)14(9-19)16(13)10-3-2-4-11(18)7-10/h2-8,16H,20H2,1H3.
What are the key properties of 2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile?
2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile has a molecular weight of 357.21 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 10108957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).