(4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite

C10H15NO2 — CID 162522511

IUPAC(4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite
SMILESC=C(C)C1CC=C(CON=O)CC1
InChIInChI=1S/C10H15NO2/c1-8(2)10-5-3-9(4-6-10)7-13-11-12/h3,10H,1,4-7H2,2H3
InChIKeyHKBGRPMBZLVAEG-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.99
Rot. Bonds4

About (4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite

(4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite (PubChem CID 162522511) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite.

Molecular Properties

Compound Name(4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite
PubChem CID162522511
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite
SMILESC=C(C)C1CC=C(CON=O)CC1
InChIInChI=1S/C10H15NO2/c1-8(2)10-5-3-9(4-6-10)7-13-11-12/h3,10H,1,4-7H2,2H3
InChIKeyHKBGRPMBZLVAEG-UHFFFAOYSA-N
XLogP2.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite?
The IUPAC name of (4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite (CID 162522511) is (4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite.
What is the SMILES notation for (4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite?
The canonical SMILES for (4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite is C=C(C)C1CC=C(CON=O)CC1.
What is the InChIKey of (4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite?
The InChIKey is HKBGRPMBZLVAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-8(2)10-5-3-9(4-6-10)7-13-11-12/h3,10H,1,4-7H2,2H3.
What are the key properties of (4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite?
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite has a molecular weight of 181.23 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite is sourced from PubChem (CID 162522511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).