5-amino-6-chloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-3-carbonitrile

C21H13ClN2 — CID 164528675

IUPAC5-amino-6-chloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-3-carbonitrile
SMILESN#Cc1cc(N)c(Cl)c2c1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C21H13ClN2/c22-21-16(24)9-11(10-23)17-18-12-5-1-3-7-14(12)19(20(17)21)15-8-4-2-6-13(15)18/h1-9,18-19H,24H2
InChIKeyZHEDOUNGJZPLRP-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.78
Rot. Bonds

About 5-amino-6-chloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-3-carbonitrile

5-amino-6-chloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-3-carbonitrile (PubChem CID 164528675) has the molecular formula C21H13ClN2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 5-amino-6-chloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-3-carbonitrile.

Molecular Properties

Compound Name5-amino-6-chloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-3-carbonitrile
PubChem CID164528675
Molecular FormulaC21H13ClN2
Molecular Weight328.80 g/mol
Exact Mass328.08
IUPAC Name5-amino-6-chloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-3-carbonitrile
SMILESN#Cc1cc(N)c(Cl)c2c1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C21H13ClN2/c22-21-16(24)9-11(10-23)17-18-12-5-1-3-7-14(12)19(20(17)21)15-8-4-2-6-13(15)18/h1-9,18-19H,24H2
InChIKeyZHEDOUNGJZPLRP-UHFFFAOYSA-N
XLogP4.78
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-3-carbonitrile?
The IUPAC name of 5-amino-6-chloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-3-carbonitrile (CID 164528675) is 5-amino-6-chloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-3-carbonitrile.
What is the SMILES notation for 5-amino-6-chloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-3-carbonitrile?
The canonical SMILES for 5-amino-6-chloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-3-carbonitrile is N#Cc1cc(N)c(Cl)c2c1C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 5-amino-6-chloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-3-carbonitrile?
The InChIKey is ZHEDOUNGJZPLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2/c22-21-16(24)9-11(10-23)17-18-12-5-1-3-7-14(12)19(20(17)21)15-8-4-2-6-13(15)18/h1-9,18-19H,24H2.
What are the key properties of 5-amino-6-chloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-3-carbonitrile?
5-amino-6-chloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-3-carbonitrile has a molecular weight of 328.80 g/mol, XLogP of 4.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-3-carbonitrile is sourced from PubChem (CID 164528675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).