(3S)-3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile

C18H18ClN3 — CID 98097172

IUPAC(3S)-3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile
SMILESCC1=C(C#N)[C@H](c2ccc(Cl)cc2)C2=C(N1)C1CCN2CC1
InChIInChI=1S/C18H18ClN3/c1-11-15(10-20)16(12-2-4-14(19)5-3-12)18-17(21-11)13-6-8-22(18)9-7-13/h2-5,13,16,21H,6-9H2,1H3/t16-/m0/s1
InChIKeySVILZIUZTXHPRZ-INIZCTEOSA-N
MW311.82 g/mol
LogP3.76
Rot. Bonds1

About (3S)-3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile

(3S)-3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile (PubChem CID 98097172) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile
PubChem CID98097172
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC Name(3S)-3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile
SMILESCC1=C(C#N)[C@H](c2ccc(Cl)cc2)C2=C(N1)C1CCN2CC1
InChIInChI=1S/C18H18ClN3/c1-11-15(10-20)16(12-2-4-14(19)5-3-12)18-17(21-11)13-6-8-22(18)9-7-13/h2-5,13,16,21H,6-9H2,1H3/t16-/m0/s1
InChIKeySVILZIUZTXHPRZ-INIZCTEOSA-N
XLogP3.76
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(2,4-dichlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile
CID 1485728
4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 4190328
(4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile
CID 1215128
4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4073554
4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 2818311
(4R,7R)-7-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1360001
4-(6-chloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 51057968
(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 717116
(4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1047833
3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione
CID 2835132
4-(4-fluoro-3-methylphenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carbonitrile
CID 143690972
4-(4-ethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4626184

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile?
The IUPAC name of (3S)-3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile (CID 98097172) is (3S)-3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile is CC1=C(C#N)[C@H](c2ccc(Cl)cc2)C2=C(N1)C1CCN2CC1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile?
The InChIKey is SVILZIUZTXHPRZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18ClN3/c1-11-15(10-20)16(12-2-4-14(19)5-3-12)18-17(21-11)13-6-8-22(18)9-7-13/h2-5,13,16,21H,6-9H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile?
(3S)-3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile has a molecular weight of 311.82 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile is sourced from PubChem (CID 98097172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).