(E,2Z)-2-[[(1S)-2,2-dimethylcyclopropyl]methylidene]pent-3-enenitrile

C11H15N — CID 88897301

IUPAC(E,2Z)-2-[[(1S)-2,2-dimethylcyclopropyl]methylidene]pent-3-enenitrile
SMILESC/C=C/C(C#N)=C/[C@@H]1CC1(C)C
InChIInChI=1S/C11H15N/c1-4-5-9(8-12)6-10-7-11(10,2)3/h4-6,10H,7H2,1-3H3/b5-4+,9-6-/t10-/m1/s1
InChIKeyFDJLLWRWUFRSSL-JJHXLEJMSA-N
MW161.25 g/mol
LogP3.06
Rot. Bonds2

About (E,2Z)-2-[[(1S)-2,2-dimethylcyclopropyl]methylidene]pent-3-enenitrile

(E,2Z)-2-[[(1S)-2,2-dimethylcyclopropyl]methylidene]pent-3-enenitrile (PubChem CID 88897301) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is (E,2Z)-2-[[(1S)-2,2-dimethylcyclopropyl]methylidene]pent-3-enenitrile.

Molecular Properties

Compound Name(E,2Z)-2-[[(1S)-2,2-dimethylcyclopropyl]methylidene]pent-3-enenitrile
PubChem CID88897301
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name(E,2Z)-2-[[(1S)-2,2-dimethylcyclopropyl]methylidene]pent-3-enenitrile
SMILESC/C=C/C(C#N)=C/[C@@H]1CC1(C)C
InChIInChI=1S/C11H15N/c1-4-5-9(8-12)6-10-7-11(10,2)3/h4-6,10H,7H2,1-3H3/b5-4+,9-6-/t10-/m1/s1
InChIKeyFDJLLWRWUFRSSL-JJHXLEJMSA-N
XLogP3.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 123803802
(2E)-2-[(2,2-dimethylcyclopropyl)methylidene]-3-methylbutanenitrile
CID 89273892
methyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate
CID 91011632
1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane
CID 520632
(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile
CID 89217494
(2S)-2-(2,2-dibromoethenyl)-1,1-dimethylcyclopropane
CID 88596820
ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 143537599
2-(2-fluoroprop-1-enyl)-1,1-dimethylcyclopropane
CID 54075210
cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 123929605
2-[(Z)-2,3-dichloro-3,3-difluoroprop-1-enyl]-1,1-dimethylcyclopropane
CID 173412089
1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane;formyl chloride
CID 159817831
cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 53466752

Frequently Asked Questions

What is the IUPAC name of (E,2Z)-2-[[(1S)-2,2-dimethylcyclopropyl]methylidene]pent-3-enenitrile?
The IUPAC name of (E,2Z)-2-[[(1S)-2,2-dimethylcyclopropyl]methylidene]pent-3-enenitrile (CID 88897301) is (E,2Z)-2-[[(1S)-2,2-dimethylcyclopropyl]methylidene]pent-3-enenitrile.
What is the SMILES notation for (E,2Z)-2-[[(1S)-2,2-dimethylcyclopropyl]methylidene]pent-3-enenitrile?
The canonical SMILES for (E,2Z)-2-[[(1S)-2,2-dimethylcyclopropyl]methylidene]pent-3-enenitrile is C/C=C/C(C#N)=C/[C@@H]1CC1(C)C.
What is the InChIKey of (E,2Z)-2-[[(1S)-2,2-dimethylcyclopropyl]methylidene]pent-3-enenitrile?
The InChIKey is FDJLLWRWUFRSSL-JJHXLEJMSA-N. The full InChI is InChI=1S/C11H15N/c1-4-5-9(8-12)6-10-7-11(10,2)3/h4-6,10H,7H2,1-3H3/b5-4+,9-6-/t10-/m1/s1.
What are the key properties of (E,2Z)-2-[[(1S)-2,2-dimethylcyclopropyl]methylidene]pent-3-enenitrile?
(E,2Z)-2-[[(1S)-2,2-dimethylcyclopropyl]methylidene]pent-3-enenitrile has a molecular weight of 161.25 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2Z)-2-[[(1S)-2,2-dimethylcyclopropyl]methylidene]pent-3-enenitrile is sourced from PubChem (CID 88897301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).