2-amino-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

C21H14Br2N2O2 — CID 155536448

IUPAC2-amino-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1c(Br)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1Br
InChIInChI=1S/C21H14Br2N2O2/c1-26-20-16(22)8-12(9-17(20)23)18-14-7-6-11-4-2-3-5-13(11)19(14)27-21(25)15(18)10-24/h2-9,18H,25H2,1H3
InChIKeyRKMPPGICDUKHMA-UHFFFAOYSA-N
MW486.16 g/mol
LogP5.59
Rot. Bonds2

About 2-amino-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

2-amino-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 155536448) has the molecular formula C21H14Br2N2O2 and a molecular weight of 486.16 g/mol. Its IUPAC name is 2-amino-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID155536448
Molecular FormulaC21H14Br2N2O2
Molecular Weight486.16 g/mol
Exact Mass483.94
IUPAC Name2-amino-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1c(Br)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1Br
InChIInChI=1S/C21H14Br2N2O2/c1-26-20-16(22)8-12(9-17(20)23)18-14-7-6-11-4-2-3-5-13(11)19(14)27-21(25)15(18)10-24/h2-9,18H,25H2,1H3
InChIKeyRKMPPGICDUKHMA-UHFFFAOYSA-N
XLogP5.59
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.16
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 155536448) is 2-amino-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is COc1c(Br)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1Br.
What is the InChIKey of 2-amino-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is RKMPPGICDUKHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Br2N2O2/c1-26-20-16(22)8-12(9-17(20)23)18-14-7-6-11-4-2-3-5-13(11)19(14)27-21(25)15(18)10-24/h2-9,18H,25H2,1H3.
What are the key properties of 2-amino-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 486.16 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 155536448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).