N-propan-2-yl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanimine oxide

C13H21NO — CID 166529728

IUPACN-propan-2-yl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanimine oxide
SMILESC=C(C)[C@@H]1CC=C(C=[N+]([O-])C(C)C)CC1
InChIInChI=1S/C13H21NO/c1-10(2)13-7-5-12(6-8-13)9-14(15)11(3)4/h5,9,11,13H,1,6-8H2,2-4H3/t13-/m1/s1
InChIKeyCQJCRJZPYTUYQX-CYBMUJFWSA-N
MW207.32 g/mol
LogP3.28
Rot. Bonds3

About N-propan-2-yl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanimine oxide

N-propan-2-yl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanimine oxide (PubChem CID 166529728) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is N-propan-2-yl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanimine oxide.

Molecular Properties

Compound NameN-propan-2-yl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanimine oxide
PubChem CID166529728
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC NameN-propan-2-yl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanimine oxide
SMILESC=C(C)[C@@H]1CC=C(C=[N+]([O-])C(C)C)CC1
InChIInChI=1S/C13H21NO/c1-10(2)13-7-5-12(6-8-13)9-14(15)11(3)4/h5,9,11,13H,1,6-8H2,2-4H3/t13-/m1/s1
InChIKeyCQJCRJZPYTUYQX-CYBMUJFWSA-N
XLogP3.28
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanimine oxide?
The IUPAC name of N-propan-2-yl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanimine oxide (CID 166529728) is N-propan-2-yl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanimine oxide.
What is the SMILES notation for N-propan-2-yl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanimine oxide?
The canonical SMILES for N-propan-2-yl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanimine oxide is C=C(C)[C@@H]1CC=C(C=[N+]([O-])C(C)C)CC1.
What is the InChIKey of N-propan-2-yl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanimine oxide?
The InChIKey is CQJCRJZPYTUYQX-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21NO/c1-10(2)13-7-5-12(6-8-13)9-14(15)11(3)4/h5,9,11,13H,1,6-8H2,2-4H3/t13-/m1/s1.
What are the key properties of N-propan-2-yl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanimine oxide?
N-propan-2-yl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanimine oxide has a molecular weight of 207.32 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanimine oxide is sourced from PubChem (CID 166529728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).