(E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile

C13H21N — CID 6450422

IUPAC(E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile
SMILESCC(C)[C@H]1CC[C@H](C)[C@H](/C=C/C#N)C1
InChIInChI=1S/C13H21N/c1-10(2)12-7-6-11(3)13(9-12)5-4-8-14/h4-5,10-13H,6-7,9H2,1-3H3/b5-4+/t11-,12-,13+/m0/s1
InChIKeyPVDKYSFEUBRCED-MFAXVDPOSA-N
MW191.32 g/mol
LogP3.77
Rot. Bonds2

About (E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile

(E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile (PubChem CID 6450422) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is (E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile
PubChem CID6450422
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name(E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile
SMILESCC(C)[C@H]1CC[C@H](C)[C@H](/C=C/C#N)C1
InChIInChI=1S/C13H21N/c1-10(2)12-7-6-11(3)13(9-12)5-4-8-14/h4-5,10-13H,6-7,9H2,1-3H3/b5-4+/t11-,12-,13+/m0/s1
InChIKeyPVDKYSFEUBRCED-MFAXVDPOSA-N
XLogP3.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile (CID 6450422) is (E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile is CC(C)[C@H]1CC[C@H](C)[C@H](/C=C/C#N)C1.
What is the InChIKey of (E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile?
The InChIKey is PVDKYSFEUBRCED-MFAXVDPOSA-N. The full InChI is InChI=1S/C13H21N/c1-10(2)12-7-6-11(3)13(9-12)5-4-8-14/h4-5,10-13H,6-7,9H2,1-3H3/b5-4+/t11-,12-,13+/m0/s1.
What are the key properties of (E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile?
(E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile has a molecular weight of 191.32 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 6450422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).