3-propan-2-yl-1-(prop-2-enylamino)cyclobutane-1-carbonitrile

C11H18N2 — CID 103563357

IUPAC3-propan-2-yl-1-(prop-2-enylamino)cyclobutane-1-carbonitrile
SMILESC=CCNC1(C#N)CC(C(C)C)C1
InChIInChI=1S/C11H18N2/c1-4-5-13-11(8-12)6-10(7-11)9(2)3/h4,9-10,13H,1,5-7H2,2-3H3
InChIKeyXUKWIWMLEVXJCM-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.09
Rot. Bonds4

About 3-propan-2-yl-1-(prop-2-enylamino)cyclobutane-1-carbonitrile

3-propan-2-yl-1-(prop-2-enylamino)cyclobutane-1-carbonitrile (PubChem CID 103563357) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-propan-2-yl-1-(prop-2-enylamino)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-propan-2-yl-1-(prop-2-enylamino)cyclobutane-1-carbonitrile
PubChem CID103563357
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name3-propan-2-yl-1-(prop-2-enylamino)cyclobutane-1-carbonitrile
SMILESC=CCNC1(C#N)CC(C(C)C)C1
InChIInChI=1S/C11H18N2/c1-4-5-13-11(8-12)6-10(7-11)9(2)3/h4,9-10,13H,1,5-7H2,2-3H3
InChIKeyXUKWIWMLEVXJCM-UHFFFAOYSA-N
XLogP2.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-(prop-2-enylamino)cyclobutane-1-carbonitrile?
The IUPAC name of 3-propan-2-yl-1-(prop-2-enylamino)cyclobutane-1-carbonitrile (CID 103563357) is 3-propan-2-yl-1-(prop-2-enylamino)cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-propan-2-yl-1-(prop-2-enylamino)cyclobutane-1-carbonitrile?
The canonical SMILES for 3-propan-2-yl-1-(prop-2-enylamino)cyclobutane-1-carbonitrile is C=CCNC1(C#N)CC(C(C)C)C1.
What is the InChIKey of 3-propan-2-yl-1-(prop-2-enylamino)cyclobutane-1-carbonitrile?
The InChIKey is XUKWIWMLEVXJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-5-13-11(8-12)6-10(7-11)9(2)3/h4,9-10,13H,1,5-7H2,2-3H3.
What are the key properties of 3-propan-2-yl-1-(prop-2-enylamino)cyclobutane-1-carbonitrile?
3-propan-2-yl-1-(prop-2-enylamino)cyclobutane-1-carbonitrile has a molecular weight of 178.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-(prop-2-enylamino)cyclobutane-1-carbonitrile is sourced from PubChem (CID 103563357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).