(1,3,3-trimethyl-5-nitrosooxycyclohexyl)methyl nitrite

C10H18N2O4 — CID 139418643

IUPAC(1,3,3-trimethyl-5-nitrosooxycyclohexyl)methyl nitrite
SMILESCC1(C)CC(ON=O)CC(C)(CON=O)C1
InChIInChI=1S/C10H18N2O4/c1-9(2)4-8(16-12-14)5-10(3,6-9)7-15-11-13/h8H,4-7H2,1-3H3
InChIKeyVNVAALPYYPFQOM-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.97
Rot. Bonds5

About (1,3,3-trimethyl-5-nitrosooxycyclohexyl)methyl nitrite

(1,3,3-trimethyl-5-nitrosooxycyclohexyl)methyl nitrite (PubChem CID 139418643) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is (1,3,3-trimethyl-5-nitrosooxycyclohexyl)methyl nitrite.

Molecular Properties

Compound Name(1,3,3-trimethyl-5-nitrosooxycyclohexyl)methyl nitrite
PubChem CID139418643
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name(1,3,3-trimethyl-5-nitrosooxycyclohexyl)methyl nitrite
SMILESCC1(C)CC(ON=O)CC(C)(CON=O)C1
InChIInChI=1S/C10H18N2O4/c1-9(2)4-8(16-12-14)5-10(3,6-9)7-15-11-13/h8H,4-7H2,1-3H3
InChIKeyVNVAALPYYPFQOM-UHFFFAOYSA-N
XLogP2.97
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3,3-trimethyl-5-nitrosooxycyclohexyl)methyl nitrite?
The IUPAC name of (1,3,3-trimethyl-5-nitrosooxycyclohexyl)methyl nitrite (CID 139418643) is (1,3,3-trimethyl-5-nitrosooxycyclohexyl)methyl nitrite.
What is the SMILES notation for (1,3,3-trimethyl-5-nitrosooxycyclohexyl)methyl nitrite?
The canonical SMILES for (1,3,3-trimethyl-5-nitrosooxycyclohexyl)methyl nitrite is CC1(C)CC(ON=O)CC(C)(CON=O)C1.
What is the InChIKey of (1,3,3-trimethyl-5-nitrosooxycyclohexyl)methyl nitrite?
The InChIKey is VNVAALPYYPFQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-9(2)4-8(16-12-14)5-10(3,6-9)7-15-11-13/h8H,4-7H2,1-3H3.
What are the key properties of (1,3,3-trimethyl-5-nitrosooxycyclohexyl)methyl nitrite?
(1,3,3-trimethyl-5-nitrosooxycyclohexyl)methyl nitrite has a molecular weight of 230.26 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,3-trimethyl-5-nitrosooxycyclohexyl)methyl nitrite is sourced from PubChem (CID 139418643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).