2-amino-6-chloro-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

C21H13Br2ClN2O2 — CID 155511446

IUPAC2-amino-6-chloro-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1c(Br)cc(C2C(C#N)=C(N)Oc3c2cc(Cl)c2ccccc32)cc1Br
InChIInChI=1S/C21H13Br2ClN2O2/c1-27-20-15(22)6-10(7-16(20)23)18-13-8-17(24)11-4-2-3-5-12(11)19(13)28-21(26)14(18)9-25/h2-8,18H,26H2,1H3
InChIKeyLMVLBCHMBMDOET-UHFFFAOYSA-N
MW520.61 g/mol
LogP6.24
Rot. Bonds2

About 2-amino-6-chloro-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

2-amino-6-chloro-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 155511446) has the molecular formula C21H13Br2ClN2O2 and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-amino-6-chloro-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-chloro-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID155511446
Molecular FormulaC21H13Br2ClN2O2
Molecular Weight520.61 g/mol
Exact Mass517.90
IUPAC Name2-amino-6-chloro-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1c(Br)cc(C2C(C#N)=C(N)Oc3c2cc(Cl)c2ccccc32)cc1Br
InChIInChI=1S/C21H13Br2ClN2O2/c1-27-20-15(22)6-10(7-16(20)23)18-13-8-17(24)11-4-2-3-5-12(11)19(13)28-21(26)14(18)9-25/h2-8,18H,26H2,1H3
InChIKeyLMVLBCHMBMDOET-UHFFFAOYSA-N
XLogP6.24
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-6-chloro-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-6-chloro-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 155511446) is 2-amino-6-chloro-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-6-chloro-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-6-chloro-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is COc1c(Br)cc(C2C(C#N)=C(N)Oc3c2cc(Cl)c2ccccc32)cc1Br.
What is the InChIKey of 2-amino-6-chloro-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is LMVLBCHMBMDOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br2ClN2O2/c1-27-20-15(22)6-10(7-16(20)23)18-13-8-17(24)11-4-2-3-5-12(11)19(13)28-21(26)14(18)9-25/h2-8,18H,26H2,1H3.
What are the key properties of 2-amino-6-chloro-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-6-chloro-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 520.61 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 155511446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).