cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;bis(cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);bis(cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);1-(3,4-dichlorophenyl)-3-oxocyclohexane-1-carbonitrile

C95H97Cl14N7O7 — CID 161053688

About cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;bis(cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);bis(cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);1-(3,4-dichlorophenyl)-3-oxocyclohexane-1-carbonitrile

cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;bis(cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);bis(cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);1-(3,4-dichlorophenyl)-3-oxocyclohexane-1-carbonitrile (PubChem CID 161053688) has the molecular formula C95H97Cl14N7O7 and a molecular weight of 1945.20 g/mol. Its IUPAC name is cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;bis(cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);bis(cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);1-(3,4-dichlorophenyl)-3-oxocyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;bis(cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);bis(cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);1-(3,4-dichlorophenyl)-3-oxocyclohexane-1-carbonitrile
• PubChem CID: 161053688
• Molecular Formula: C95H97Cl14N7O7
• Molecular Weight: 1945.20 g/mol
• Exact Mass: 1937.31
• IUPAC Name: cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;bis(cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);bis(cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);1-(3,4-dichlorophenyl)-3-oxocyclohexane-1-carbonitrile
• SMILES: CO[C@@H]1CCC[C@@](C#N)(c2ccc(Cl)c(Cl)c2)C1.CO[C@@H]1CCC[C@@](C#N)(c2ccc(Cl)c(Cl)c2)C1.CO[C@H]1CCC[C@](C#N)(c2ccc(Cl)c(Cl)c2)C1.CO[C@H]1CCC[C@](C#N)(c2ccc(Cl)c(Cl)c2)C1.N#CC1(c2ccc(Cl)c(Cl)c2)CCCC(=O)C1.N#C[C@@]1(c2ccc(Cl)c(Cl)c2)CCC[C@@H](O)C1.N#C[C@]1(c2ccc(Cl)c(Cl)c2)CCC[C@H](O)C1
• InChI: InChI=1S/4C14H15Cl2NO.2C13H13Cl2NO.C13H11Cl2NO/c4*1-18-11-3-2-6-14(8-11,9-17)10-4-5-12(15)13(16)7-10;3*14-11-4-3-9(6-12(11)15)13(8-16)5-1-2-10(17)7-13/h4*4-5,7,11H,2-3,6,8H2,1H3;2*3-4,6,10,17H,1-2,5,7H2;3-4,6H,1-2,5,7H2/t4*11-,14-;2*10-,13-;/m110010./s1
• InChIKey: UCLSNQLEDPQRDR-OPZPAJKMSA-N
• XLogP: 28.65
• TPSA: 260.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1945.20
LogP ≤ 5	28.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;bis(cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);bis(cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);1-(3,4-dichlorophenyl)-3-oxocyclohexane-1-carbonitrile?

The IUPAC name of cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;bis(cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);bis(cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);1-(3,4-dichlorophenyl)-3-oxocyclohexane-1-carbonitrile (CID 161053688) is cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;bis(cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);bis(cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);1-(3,4-dichlorophenyl)-3-oxocyclohexane-1-carbonitrile.

What is the SMILES notation for cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;bis(cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);bis(cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);1-(3,4-dichlorophenyl)-3-oxocyclohexane-1-carbonitrile?

The canonical SMILES for cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;bis(cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);bis(cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);1-(3,4-dichlorophenyl)-3-oxocyclohexane-1-carbonitrile is CO[C@@H]1CCC[C@@](C#N)(c2ccc(Cl)c(Cl)c2)C1.CO[C@@H]1CCC[C@@](C#N)(c2ccc(Cl)c(Cl)c2)C1.CO[C@H]1CCC[C@](C#N)(c2ccc(Cl)c(Cl)c2)C1.CO[C@H]1CCC[C@](C#N)(c2ccc(Cl)c(Cl)c2)C1.N#CC1(c2ccc(Cl)c(Cl)c2)CCCC(=O)C1.N#C[C@@]1(c2ccc(Cl)c(Cl)c2)CCC[C@@H](O)C1.N#C[C@]1(c2ccc(Cl)c(Cl)c2)CCC[C@H](O)C1.

What is the InChIKey of cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;bis(cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);bis(cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);1-(3,4-dichlorophenyl)-3-oxocyclohexane-1-carbonitrile?

The InChIKey is UCLSNQLEDPQRDR-OPZPAJKMSA-N. The full InChI is InChI=1S/4C14H15Cl2NO.2C13H13Cl2NO.C13H11Cl2NO/c4*1-18-11-3-2-6-14(8-11,9-17)10-4-5-12(15)13(16)7-10;3*14-11-4-3-9(6-12(11)15)13(8-16)5-1-2-10(17)7-13/h4*4-5,7,11H,2-3,6,8H2,1H3;2*3-4,6,10,17H,1-2,5,7H2;3-4,6H,1-2,5,7H2/t4*11-,14-;2*10-,13-;/m110010./s1.

What are the key properties of cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;bis(cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);bis(cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);1-(3,4-dichlorophenyl)-3-oxocyclohexane-1-carbonitrile?

cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;bis(cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);bis(cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);1-(3,4-dichlorophenyl)-3-oxocyclohexane-1-carbonitrile has a molecular weight of 1945.20 g/mol, XLogP of 28.65, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-hydroxycyclohexane-1-carbonitrile;bis(cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);bis(cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile);1-(3,4-dichlorophenyl)-3-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 161053688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).