2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile

C20H19BrN2O3 — CID 22395342

IUPAC2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc(C)c3C)cc(Br)c1OC
InChIInChI=1S/C20H19BrN2O3/c1-10-5-6-13-17(14(9-22)20(23)26-18(13)11(10)2)12-7-15(21)19(25-4)16(8-12)24-3/h5-8,17H,23H2,1-4H3
InChIKeyVSMJJGOALKDCBZ-UHFFFAOYSA-N
MW415.29 g/mol
LogP4.30
Rot. Bonds3

About 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile (PubChem CID 22395342) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile
PubChem CID22395342
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc(C)c3C)cc(Br)c1OC
InChIInChI=1S/C20H19BrN2O3/c1-10-5-6-13-17(14(9-22)20(23)26-18(13)11(10)2)12-7-15(21)19(25-4)16(8-12)24-3/h5-8,17H,23H2,1-4H3
InChIKeyVSMJJGOALKDCBZ-UHFFFAOYSA-N
XLogP4.30
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 9803111
2-amino-4-(3-bromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2844733
2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 5165618
2-Amino-4-(3,4-dimethoxyphenyl)-4H-naphtho[1,2-b]pyran-3-carbonitrile
CID 3116797
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3852173
2-Amino-4-(3-bromo-4,5-dimethoxy-phenyl)-7-chloro-3-cyano-4H-chromene
CID 9823536
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-7-bromo-4-(3-bromo-4,5-dimethoxy-phenyl)-3-cyano-4H-chromene
CID 10183404
2-amino-3-cyano-7-ethoxy-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene
CID 22395319
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 22395350
2-amino-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155536448
2-amino-4-(2-bromo-3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 168285045

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile (CID 22395342) is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2ccc(C)c3C)cc(Br)c1OC.
What is the InChIKey of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile?
The InChIKey is VSMJJGOALKDCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-10-5-6-13-17(14(9-22)20(23)26-18(13)11(10)2)12-7-15(21)19(25-4)16(8-12)24-3/h5-8,17H,23H2,1-4H3.
What are the key properties of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile?
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile has a molecular weight of 415.29 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile is sourced from PubChem (CID 22395342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).