[3-(aminomethyl)cyclohexyl]methyl nitrate;hydrochloride

C8H17ClN2O3 — CID 22106809

IUPAC[3-(aminomethyl)cyclohexyl]methyl nitrate;hydrochloride
SMILESCl.NCC1CCCC(CO[N+](=O)[O-])C1
InChIInChI=1S/C8H16N2O3.ClH/c9-5-7-2-1-3-8(4-7)6-13-10(11)12;/h7-8H,1-6,9H2;1H
InChIKeyHWQCQGSNCLTXPF-UHFFFAOYSA-N
MW224.69 g/mol
LogP1.38
Rot. Bonds4

About [3-(aminomethyl)cyclohexyl]methyl nitrate;hydrochloride

[3-(aminomethyl)cyclohexyl]methyl nitrate;hydrochloride (PubChem CID 22106809) has the molecular formula C8H17ClN2O3 and a molecular weight of 224.69 g/mol. Its IUPAC name is [3-(aminomethyl)cyclohexyl]methyl nitrate;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)cyclohexyl]methyl nitrate;hydrochloride
PubChem CID22106809
Molecular FormulaC8H17ClN2O3
Molecular Weight224.69 g/mol
Exact Mass224.09
IUPAC Name[3-(aminomethyl)cyclohexyl]methyl nitrate;hydrochloride
SMILESCl.NCC1CCCC(CO[N+](=O)[O-])C1
InChIInChI=1S/C8H16N2O3.ClH/c9-5-7-2-1-3-8(4-7)6-13-10(11)12;/h7-8H,1-6,9H2;1H
InChIKeyHWQCQGSNCLTXPF-UHFFFAOYSA-N
XLogP1.38
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 51.38
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 [3-(aminomethyl)cyclohexyl]methyl nitrate;hydrochloride?
The IUPAC name of [3-(aminomethyl)cyclohexyl]methyl nitrate;hydrochloride (CID 22106809) is [3-(aminomethyl)cyclohexyl]methyl nitrate;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)cyclohexyl]methyl nitrate;hydrochloride?
The canonical SMILES for [3-(aminomethyl)cyclohexyl]methyl nitrate;hydrochloride is Cl.NCC1CCCC(CO[N+](=O)[O-])C1.
What is the InChIKey of [3-(aminomethyl)cyclohexyl]methyl nitrate;hydrochloride?
The InChIKey is HWQCQGSNCLTXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3.ClH/c9-5-7-2-1-3-8(4-7)6-13-10(11)12;/h7-8H,1-6,9H2;1H.
What are the key properties of [3-(aminomethyl)cyclohexyl]methyl nitrate;hydrochloride?
[3-(aminomethyl)cyclohexyl]methyl nitrate;hydrochloride has a molecular weight of 224.69 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)cyclohexyl]methyl nitrate;hydrochloride is sourced from PubChem (CID 22106809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).