6-amino-4-chloro-3-(2-chlorophenyl)-6-(2-methylprop-1-enyl)cyclohexa-2,4-diene-1-carbonitrile

C17H16Cl2N2 — CID 175124362

IUPAC6-amino-4-chloro-3-(2-chlorophenyl)-6-(2-methylprop-1-enyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCC(C)=CC1(N)C=C(Cl)C(c2ccccc2Cl)=CC1C#N
InChIInChI=1S/C17H16Cl2N2/c1-11(2)8-17(21)9-16(19)14(7-12(17)10-20)13-5-3-4-6-15(13)18/h3-9,12H,21H2,1-2H3
InChIKeyKIDMYZMTUBCICE-UHFFFAOYSA-N
MW319.24 g/mol
LogP4.66
Rot. Bonds2

About 6-amino-4-chloro-3-(2-chlorophenyl)-6-(2-methylprop-1-enyl)cyclohexa-2,4-diene-1-carbonitrile

6-amino-4-chloro-3-(2-chlorophenyl)-6-(2-methylprop-1-enyl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 175124362) has the molecular formula C17H16Cl2N2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 6-amino-4-chloro-3-(2-chlorophenyl)-6-(2-methylprop-1-enyl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-amino-4-chloro-3-(2-chlorophenyl)-6-(2-methylprop-1-enyl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID175124362
Molecular FormulaC17H16Cl2N2
Molecular Weight319.24 g/mol
Exact Mass318.07
IUPAC Name6-amino-4-chloro-3-(2-chlorophenyl)-6-(2-methylprop-1-enyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCC(C)=CC1(N)C=C(Cl)C(c2ccccc2Cl)=CC1C#N
InChIInChI=1S/C17H16Cl2N2/c1-11(2)8-17(21)9-16(19)14(7-12(17)10-20)13-5-3-4-6-15(13)18/h3-9,12H,21H2,1-2H3
InChIKeyKIDMYZMTUBCICE-UHFFFAOYSA-N
XLogP4.66
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile
CID 139082154
(Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile
CID 101360500
(4R)-6-(2-chlorophenyl)-5-isocyano-2,4-dimethyl-3,4-dihydropyridine-3-carbonitrile
CID 91595041
1-isocyano-1,4-dimethyl-2H-naphthalene-2-carbonitrile
CID 161168076
3-(2-chlorophenyl)but-2-enenitrile
CID 76913812
5-(2-chlorophenyl)-1,3,4-thiadiazole-2-carbonitrile
CID 164662938
3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide
CID 126774113
2,5-bis(2-chlorophenyl)-1,3,4-oxadiazole
CID 756154
3,4-bis(2-chlorophenyl)-2,5-dihydroselenophene
CID 134982285
3-chloro-4-(2-chlorophenyl)-5,5-dimethylcyclohex-3-ene-1,1-diamine
CID 67481041
cis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 101229475
(3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6199343

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-chloro-3-(2-chlorophenyl)-6-(2-methylprop-1-enyl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-amino-4-chloro-3-(2-chlorophenyl)-6-(2-methylprop-1-enyl)cyclohexa-2,4-diene-1-carbonitrile (CID 175124362) is 6-amino-4-chloro-3-(2-chlorophenyl)-6-(2-methylprop-1-enyl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-amino-4-chloro-3-(2-chlorophenyl)-6-(2-methylprop-1-enyl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-amino-4-chloro-3-(2-chlorophenyl)-6-(2-methylprop-1-enyl)cyclohexa-2,4-diene-1-carbonitrile is CC(C)=CC1(N)C=C(Cl)C(c2ccccc2Cl)=CC1C#N.
What is the InChIKey of 6-amino-4-chloro-3-(2-chlorophenyl)-6-(2-methylprop-1-enyl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is KIDMYZMTUBCICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2/c1-11(2)8-17(21)9-16(19)14(7-12(17)10-20)13-5-3-4-6-15(13)18/h3-9,12H,21H2,1-2H3.
What are the key properties of 6-amino-4-chloro-3-(2-chlorophenyl)-6-(2-methylprop-1-enyl)cyclohexa-2,4-diene-1-carbonitrile?
6-amino-4-chloro-3-(2-chlorophenyl)-6-(2-methylprop-1-enyl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 319.24 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-chloro-3-(2-chlorophenyl)-6-(2-methylprop-1-enyl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 175124362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).