[4-(acetamidomethyl)cyclohexyl] nitrate

C9H16N2O4 — CID 15133129

IUPAC[4-(acetamidomethyl)cyclohexyl] nitrate
SMILESCC(=O)NCC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C9H16N2O4/c1-7(12)10-6-8-2-4-9(5-3-8)15-11(13)14/h8-9H,2-6H2,1H3,(H,10,12)
InChIKeyBTBITDSOEKRZLW-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.89
Rot. Bonds4

About [4-(acetamidomethyl)cyclohexyl] nitrate

[4-(acetamidomethyl)cyclohexyl] nitrate (PubChem CID 15133129) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is [4-(acetamidomethyl)cyclohexyl] nitrate.

Molecular Properties

Compound Name[4-(acetamidomethyl)cyclohexyl] nitrate
PubChem CID15133129
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name[4-(acetamidomethyl)cyclohexyl] nitrate
SMILESCC(=O)NCC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C9H16N2O4/c1-7(12)10-6-8-2-4-9(5-3-8)15-11(13)14/h8-9H,2-6H2,1H3,(H,10,12)
InChIKeyBTBITDSOEKRZLW-UHFFFAOYSA-N
XLogP0.89
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.89
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'}

Analyze [4-(acetamidomethyl)cyclohexyl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(2-aminopropanoylamino)methyl]cyclohexyl] nitrate
CID 67862459
N-[(4-methylcyclohexyl)methyl]acetamide;propan-2-one
CID 143490450
N-[[4-(aminomethyl)cyclohexyl]methyl]acetamide
CID 45119594
N-(thian-4-ylmethyl)acetamide
CID 91415666
methane;N-(piperidin-4-ylmethyl)acetamide
CID 161365348
1-[4-(acetamidomethyl)cyclohexyl]ethyl acetate
CID 174642719
[4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 58651922
[4-(2,2-dimethylpropanoylamino)cyclohexyl] nitrate
CID 15683547
N-[(1-ethylpiperidin-4-yl)methyl]acetamide
CID 60968762
(4-methoxycyclohexyl)methylcarbamic acid
CID 23147931
3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 23790627
N-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
CID 118428826

Frequently Asked Questions

What is the IUPAC name of [4-(acetamidomethyl)cyclohexyl] nitrate?
The IUPAC name of [4-(acetamidomethyl)cyclohexyl] nitrate (CID 15133129) is [4-(acetamidomethyl)cyclohexyl] nitrate.
What is the SMILES notation for [4-(acetamidomethyl)cyclohexyl] nitrate?
The canonical SMILES for [4-(acetamidomethyl)cyclohexyl] nitrate is CC(=O)NCC1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of [4-(acetamidomethyl)cyclohexyl] nitrate?
The InChIKey is BTBITDSOEKRZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-7(12)10-6-8-2-4-9(5-3-8)15-11(13)14/h8-9H,2-6H2,1H3,(H,10,12).
What are the key properties of [4-(acetamidomethyl)cyclohexyl] nitrate?
[4-(acetamidomethyl)cyclohexyl] nitrate has a molecular weight of 216.24 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetamidomethyl)cyclohexyl] nitrate is sourced from PubChem (CID 15133129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).