[4-(3-aminopropylcarbamoyl)cyclohexyl] nitrate

C10H19N3O4 — CID 14799059

IUPAC[4-(3-aminopropylcarbamoyl)cyclohexyl] nitrate
SMILESNCCCNC(=O)C1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C10H19N3O4/c11-6-1-7-12-10(14)8-2-4-9(5-3-8)17-13(15)16/h8-9H,1-7,11H2,(H,12,14)
InChIKeyFYBHNIQOTBGVDI-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.22
Rot. Bonds6

About [4-(3-aminopropylcarbamoyl)cyclohexyl] nitrate

[4-(3-aminopropylcarbamoyl)cyclohexyl] nitrate (PubChem CID 14799059) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is [4-(3-aminopropylcarbamoyl)cyclohexyl] nitrate.

Molecular Properties

Compound Name[4-(3-aminopropylcarbamoyl)cyclohexyl] nitrate
PubChem CID14799059
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Name[4-(3-aminopropylcarbamoyl)cyclohexyl] nitrate
SMILESNCCCNC(=O)C1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C10H19N3O4/c11-6-1-7-12-10(14)8-2-4-9(5-3-8)17-13(15)16/h8-9H,1-7,11H2,(H,12,14)
InChIKeyFYBHNIQOTBGVDI-UHFFFAOYSA-N
XLogP0.22
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-aminopropylcarbamoyl)cyclohexyl] nitrate?
The IUPAC name of [4-(3-aminopropylcarbamoyl)cyclohexyl] nitrate (CID 14799059) is [4-(3-aminopropylcarbamoyl)cyclohexyl] nitrate.
What is the SMILES notation for [4-(3-aminopropylcarbamoyl)cyclohexyl] nitrate?
The canonical SMILES for [4-(3-aminopropylcarbamoyl)cyclohexyl] nitrate is NCCCNC(=O)C1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of [4-(3-aminopropylcarbamoyl)cyclohexyl] nitrate?
The InChIKey is FYBHNIQOTBGVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4/c11-6-1-7-12-10(14)8-2-4-9(5-3-8)17-13(15)16/h8-9H,1-7,11H2,(H,12,14).
What are the key properties of [4-(3-aminopropylcarbamoyl)cyclohexyl] nitrate?
[4-(3-aminopropylcarbamoyl)cyclohexyl] nitrate has a molecular weight of 245.28 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropylcarbamoyl)cyclohexyl] nitrate is sourced from PubChem (CID 14799059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).