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

C18H15BrN2O4 — CID 3852173

IUPAC2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc(Br)c1OC
InChIInChI=1S/C18H15BrN2O4/c1-23-15-6-9(5-13(19)17(15)24-2)16-11-4-3-10(22)7-14(11)25-18(21)12(16)8-20/h3-7,16,22H,21H2,1-2H3
InChIKeyBTIBUYWHKDNKFI-UHFFFAOYSA-N
MW403.23 g/mol
LogP3.39
Rot. Bonds3

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

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 3852173) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID3852173
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc(Br)c1OC
InChIInChI=1S/C18H15BrN2O4/c1-23-15-6-9(5-13(19)17(15)24-2)16-11-4-3-10(22)7-14(11)25-18(21)12(16)8-20/h3-7,16,22H,21H2,1-2H3
InChIKeyBTIBUYWHKDNKFI-UHFFFAOYSA-N
XLogP3.39
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-Amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 604523
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-4-(3,4-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 647131
6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3260826
2-amino-7-hydroxy-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 3381736
2-Amino-3-cyano-4-(3-bromo-4,5-dimethoxyphenyl)-7,8,9,10-tetrahydro-4H-naphtho[1,2-b]pyran
CID 9824560
2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 10108957
2-amino-7-methoxy-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 10109587
2-Amino-7-bromo-4-(3-bromo-4,5-dimethoxy-phenyl)-3-cyano-4H-chromene
CID 10183404
2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 10202130
2-amino-3-cyano-7-ethoxy-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene
CID 22395319

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (CID 3852173) is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc(Br)c1OC.
What is the InChIKey of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is BTIBUYWHKDNKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-23-15-6-9(5-13(19)17(15)24-2)16-11-4-3-10(22)7-14(11)25-18(21)12(16)8-20/h3-7,16,22H,21H2,1-2H3.
What are the key properties of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 403.23 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3852173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).