5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile

C21H17Cl2N5 — CID 56698294

IUPAC5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
SMILESCN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)C(c4ccc(Cl)cc4Cl)C3C1CC2
InChIInChI=1S/C21H17Cl2N5/c1-28-12-3-5-17(28)18-14(7-12)15(8-24)20(27)21(9-25,10-26)19(18)13-4-2-11(22)6-16(13)23/h2,4,6-7,12,17-19H,3,5,27H2,1H3
InChIKeyHSTYGHVJFXWNTN-UHFFFAOYSA-N
MW410.31 g/mol
LogP3.88
Rot. Bonds1

About 5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile

5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile (PubChem CID 56698294) has the molecular formula C21H17Cl2N5 and a molecular weight of 410.31 g/mol. Its IUPAC name is 5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile.

Molecular Properties

Compound Name5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
PubChem CID56698294
Molecular FormulaC21H17Cl2N5
Molecular Weight410.31 g/mol
Exact Mass409.09
IUPAC Name5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
SMILESCN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)C(c4ccc(Cl)cc4Cl)C3C1CC2
InChIInChI=1S/C21H17Cl2N5/c1-28-12-3-5-17(28)18-14(7-12)15(8-24)20(27)21(9-25,10-26)19(18)13-4-2-11(22)6-16(13)23/h2,4,6-7,12,17-19H,3,5,27H2,1H3
InChIKeyHSTYGHVJFXWNTN-UHFFFAOYSA-N
XLogP3.88
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3S,9R)-5-amino-3-(2-chlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 51505716
(1R,2R,3S,9R)-5-amino-3-(2-chlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 124552213
(1R,2R,3S,9S)-5-amino-3-(3,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 51555746
(1S,2R,3R,9R)-5-amino-3-(4-methoxyphenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 57149819
5-amino-12-methyl-3-[3-(trifluoromethyl)phenyl]-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 19576860
(1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 98129594
(1S,2R,3S,9S)-5-amino-12-methyl-3-thiophen-2-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 98340993
(8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1040410
(8R,8aR)-6-amino-8-(4-chlorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51403429
(8S,8aS)-6-amino-8-(4-chlorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51527879
(4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51663119
(1R,2S,3R,9S)-3-(3,4-dichlorophenyl)-5-imino-12-methyl-12-azatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile
CID 11898435

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile?
The IUPAC name of 5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile (CID 56698294) is 5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile.
What is the SMILES notation for 5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile?
The canonical SMILES for 5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile is CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)C(c4ccc(Cl)cc4Cl)C3C1CC2.
What is the InChIKey of 5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile?
The InChIKey is HSTYGHVJFXWNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5/c1-28-12-3-5-17(28)18-14(7-12)15(8-24)20(27)21(9-25,10-26)19(18)13-4-2-11(22)6-16(13)23/h2,4,6-7,12,17-19H,3,5,27H2,1H3.
What are the key properties of 5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile?
5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile has a molecular weight of 410.31 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile is sourced from PubChem (CID 56698294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).