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

C21H12ClN3O — CID 155511994

IUPAC2-amino-6-chloro-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)C1c1cccc(C#N)c1
InChIInChI=1S/C21H12ClN3O/c22-18-9-16-19(13-5-3-4-12(8-13)10-23)17(11-24)21(25)26-20(16)15-7-2-1-6-14(15)18/h1-9,19H,25H2
InChIKeyQUAIHKMCMJQGKQ-UHFFFAOYSA-N
MW357.80 g/mol
LogP4.58
Rot. Bonds1

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

2-amino-6-chloro-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 155511994) has the molecular formula C21H12ClN3O and a molecular weight of 357.80 g/mol. Its IUPAC name is 2-amino-6-chloro-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-chloro-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID155511994
Molecular FormulaC21H12ClN3O
Molecular Weight357.80 g/mol
Exact Mass357.07
IUPAC Name2-amino-6-chloro-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)C1c1cccc(C#N)c1
InChIInChI=1S/C21H12ClN3O/c22-18-9-16-19(13-5-3-4-12(8-13)10-23)17(11-24)21(25)26-20(16)15-7-2-1-6-14(15)18/h1-9,19H,25H2
InChIKeyQUAIHKMCMJQGKQ-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-6-chloro-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 134876103
2-amino-6-chloro-4-pyridin-4-yl-4H-benzo[h]chromene-3-carbonitrile
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2-amino-6-chloro-4-(2-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155522378
(4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
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2-amino-4-(3-cyanophenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
CID 127044486
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
2-amino-4-(3-cyanophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
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2-amino-4-phenyl-4H-pyrano[2,3-f]quinoline-3-carbonitrile
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2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile
CID 19101000
2-amino-4-(3-hydroxyphenyl)-4H-chromene-3-carbonitrile
CID 102204745
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1379850
(4R)-2-amino-4-(3,4-dichlorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 766183

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-6-chloro-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 155511994) is 2-amino-6-chloro-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-6-chloro-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-6-chloro-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)C1c1cccc(C#N)c1.
What is the InChIKey of 2-amino-6-chloro-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is QUAIHKMCMJQGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN3O/c22-18-9-16-19(13-5-3-4-12(8-13)10-23)17(11-24)21(25)26-20(16)15-7-2-1-6-14(15)18/h1-9,19H,25H2.
What are the key properties of 2-amino-6-chloro-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-6-chloro-4-(3-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-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 155511994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).