2-amino-4-(2,6-dichlorophenyl)-4H-benzo[h]chromene-3-carbonitrile

C20H12Cl2N2O — CID 3122236

IUPAC2-amino-4-(2,6-dichlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3ccccc23)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C20H12Cl2N2O/c21-15-6-3-7-16(22)18(15)17-13-9-8-11-4-1-2-5-12(11)19(13)25-20(24)14(17)10-23/h1-9,17H,24H2
InChIKeyDQTAILKGJGQHKJ-UHFFFAOYSA-N
MW367.24 g/mol
LogP5.36
Rot. Bonds1

About 2-amino-4-(2,6-dichlorophenyl)-4H-benzo[h]chromene-3-carbonitrile

2-amino-4-(2,6-dichlorophenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 3122236) has the molecular formula C20H12Cl2N2O and a molecular weight of 367.24 g/mol. Its IUPAC name is 2-amino-4-(2,6-dichlorophenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2,6-dichlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID3122236
Molecular FormulaC20H12Cl2N2O
Molecular Weight367.24 g/mol
Exact Mass366.03
IUPAC Name2-amino-4-(2,6-dichlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3ccccc23)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C20H12Cl2N2O/c21-15-6-3-7-16(22)18(15)17-13-9-8-11-4-1-2-5-12(11)19(13)25-20(24)14(17)10-23/h1-9,17H,24H2
InChIKeyDQTAILKGJGQHKJ-UHFFFAOYSA-N
XLogP5.36
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.24
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,6-dichlorophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(2,6-dichlorophenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 3122236) is 2-amino-4-(2,6-dichlorophenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2,6-dichlorophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2,6-dichlorophenyl)-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1c(Cl)cccc1Cl.
What is the InChIKey of 2-amino-4-(2,6-dichlorophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is DQTAILKGJGQHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N2O/c21-15-6-3-7-16(22)18(15)17-13-9-8-11-4-1-2-5-12(11)19(13)25-20(24)14(17)10-23/h1-9,17H,24H2.
What are the key properties of 2-amino-4-(2,6-dichlorophenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(2,6-dichlorophenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 367.24 g/mol, XLogP of 5.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,6-dichlorophenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 3122236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).