[4-(aminomethyl)cyclohexyl]methyl nitrate

C8H16N2O3 — CID 22106779

IUPAC[4-(aminomethyl)cyclohexyl]methyl nitrate
SMILESNCC1CCC(CO[N+](=O)[O-])CC1
InChIInChI=1S/C8H16N2O3/c9-5-7-1-3-8(4-2-7)6-13-10(11)12/h7-8H,1-6,9H2
InChIKeyLRMDOMYWDGTJPE-UHFFFAOYSA-N
MW188.23 g/mol
LogP0.96
Rot. Bonds4

About [4-(aminomethyl)cyclohexyl]methyl nitrate

[4-(aminomethyl)cyclohexyl]methyl nitrate (PubChem CID 22106779) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is [4-(aminomethyl)cyclohexyl]methyl nitrate.

Molecular Properties

Compound Name[4-(aminomethyl)cyclohexyl]methyl nitrate
PubChem CID22106779
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name[4-(aminomethyl)cyclohexyl]methyl nitrate
SMILESNCC1CCC(CO[N+](=O)[O-])CC1
InChIInChI=1S/C8H16N2O3/c9-5-7-1-3-8(4-2-7)6-13-10(11)12/h7-8H,1-6,9H2
InChIKeyLRMDOMYWDGTJPE-UHFFFAOYSA-N
XLogP0.96
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-(aminomethyl)cyclohexyl]methyl nitrate?
The IUPAC name of [4-(aminomethyl)cyclohexyl]methyl nitrate (CID 22106779) is [4-(aminomethyl)cyclohexyl]methyl nitrate.
What is the SMILES notation for [4-(aminomethyl)cyclohexyl]methyl nitrate?
The canonical SMILES for [4-(aminomethyl)cyclohexyl]methyl nitrate is NCC1CCC(CO[N+](=O)[O-])CC1.
What is the InChIKey of [4-(aminomethyl)cyclohexyl]methyl nitrate?
The InChIKey is LRMDOMYWDGTJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3/c9-5-7-1-3-8(4-2-7)6-13-10(11)12/h7-8H,1-6,9H2.
What are the key properties of [4-(aminomethyl)cyclohexyl]methyl nitrate?
[4-(aminomethyl)cyclohexyl]methyl nitrate has a molecular weight of 188.23 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)cyclohexyl]methyl nitrate is sourced from PubChem (CID 22106779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).