2-amino-6-chloro-4-(4-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile

C21H12ClN3O — CID 155557684

IUPAC2-amino-6-chloro-4-(4-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)C1c1ccc(C#N)cc1
InChIInChI=1S/C21H12ClN3O/c22-18-9-16-19(13-7-5-12(10-23)6-8-13)17(11-24)21(25)26-20(16)15-4-2-1-3-14(15)18/h1-9,19H,25H2
InChIKeyFINJHAQGTBPEME-UHFFFAOYSA-N
MW357.80 g/mol
LogP4.58
Rot. Bonds1

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

2-amino-6-chloro-4-(4-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 155557684) has the molecular formula C21H12ClN3O and a molecular weight of 357.80 g/mol. Its IUPAC name is 2-amino-6-chloro-4-(4-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-chloro-4-(4-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID155557684
Molecular FormulaC21H12ClN3O
Molecular Weight357.80 g/mol
Exact Mass357.07
IUPAC Name2-amino-6-chloro-4-(4-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)C1c1ccc(C#N)cc1
InChIInChI=1S/C21H12ClN3O/c22-18-9-16-19(13-7-5-12(10-23)6-8-13)17(11-24)21(25)26-20(16)15-4-2-1-3-14(15)18/h1-9,19H,25H2
InChIKeyFINJHAQGTBPEME-UHFFFAOYSA-N
XLogP4.58
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(3-methoxyphenyl)-4H-benzo(h)chromene-3-carbonitrile
CID 2840350
2-amino-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155537648
2-amino-4-(4-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 3724391
2-Amino-4-(3,4,5-trifluoro-phenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 69292048
2-Amino-4-phenyl-4H-benzo[h]chromene-3-carbonitrile
CID 3121293
2-amino-4-(4-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 101864420
2-amino-6-chloro-4-(3,5-dibromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155511446
2-amino-6-chloro-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155511994
2-amino-4-(4-chloro-3-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155516171
2-amino-6-chloro-4-(2-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155522378
2-amino-4-(3,5-difluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155530200
2-amino-4-(3,5-dichloro-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155534818

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-4-(4-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-6-chloro-4-(4-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 155557684) is 2-amino-6-chloro-4-(4-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-6-chloro-4-(4-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-6-chloro-4-(4-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)C1c1ccc(C#N)cc1.
What is the InChIKey of 2-amino-6-chloro-4-(4-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is FINJHAQGTBPEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN3O/c22-18-9-16-19(13-7-5-12(10-23)6-8-13)17(11-24)21(25)26-20(16)15-4-2-1-3-14(15)18/h1-9,19H,25H2.
What are the key properties of 2-amino-6-chloro-4-(4-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-6-chloro-4-(4-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 357.80 g/mol, XLogP of 4.58, 1 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-(4-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 155557684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).