(2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetonitrile

C12H18N2O — CID 138528729

IUPAC(2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetonitrile
SMILESCOCCCNC1=C/C(=C/C#N)CCC1
InChIInChI=1S/C12H18N2O/c1-15-9-3-8-14-12-5-2-4-11(10-12)6-7-13/h6,10,14H,2-5,8-9H2,1H3/b11-6+
InChIKeyWLMSNTCDQAUACH-IZZDOVSWSA-N
MW206.29 g/mol
LogP2.13
Rot. Bonds5

About (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetonitrile

(2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetonitrile (PubChem CID 138528729) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetonitrile
PubChem CID138528729
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetonitrile
SMILESCOCCCNC1=C/C(=C/C#N)CCC1
InChIInChI=1S/C12H18N2O/c1-15-9-3-8-14-12-5-2-4-11(10-12)6-7-13/h6,10,14H,2-5,8-9H2,1H3/b11-6+
InChIKeyWLMSNTCDQAUACH-IZZDOVSWSA-N
XLogP2.13
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetonitrile (CID 138528729) is (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetonitrile is COCCCNC1=C/C(=C/C#N)CCC1.
What is the InChIKey of (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetonitrile?
The InChIKey is WLMSNTCDQAUACH-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H18N2O/c1-15-9-3-8-14-12-5-2-4-11(10-12)6-7-13/h6,10,14H,2-5,8-9H2,1H3/b11-6+.
What are the key properties of (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetonitrile?
(2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetonitrile has a molecular weight of 206.29 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetonitrile is sourced from PubChem (CID 138528729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).