[(1R,2R)-2-[(2-aminoacetyl)amino]cyclohexyl] nitrate

C8H15N3O4 — CID 14799038

IUPAC[(1R,2R)-2-[(2-aminoacetyl)amino]cyclohexyl] nitrate
SMILESNCC(=O)N[C@@H]1CCCC[C@H]1O[N+](=O)[O-]
InChIInChI=1S/C8H15N3O4/c9-5-8(12)10-6-3-1-2-4-7(6)15-11(13)14/h6-7H,1-5,9H2,(H,10,12)/t6-,7-/m1/s1
InChIKeySRWPJAYRHZMELA-RNFRBKRXSA-N
MW217.22 g/mol
LogP-0.42
Rot. Bonds4

About [(1R,2R)-2-[(2-aminoacetyl)amino]cyclohexyl] nitrate

[(1R,2R)-2-[(2-aminoacetyl)amino]cyclohexyl] nitrate (PubChem CID 14799038) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is [(1R,2R)-2-[(2-aminoacetyl)amino]cyclohexyl] nitrate.

Molecular Properties

Compound Name[(1R,2R)-2-[(2-aminoacetyl)amino]cyclohexyl] nitrate
PubChem CID14799038
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name[(1R,2R)-2-[(2-aminoacetyl)amino]cyclohexyl] nitrate
SMILESNCC(=O)N[C@@H]1CCCC[C@H]1O[N+](=O)[O-]
InChIInChI=1S/C8H15N3O4/c9-5-8(12)10-6-3-1-2-4-7(6)15-11(13)14/h6-7H,1-5,9H2,(H,10,12)/t6-,7-/m1/s1
InChIKeySRWPJAYRHZMELA-RNFRBKRXSA-N
XLogP-0.42
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [(1R,2R)-2-[(2-aminoacetyl)amino]cyclohexyl] nitrate?
The IUPAC name of [(1R,2R)-2-[(2-aminoacetyl)amino]cyclohexyl] nitrate (CID 14799038) is [(1R,2R)-2-[(2-aminoacetyl)amino]cyclohexyl] nitrate.
What is the SMILES notation for [(1R,2R)-2-[(2-aminoacetyl)amino]cyclohexyl] nitrate?
The canonical SMILES for [(1R,2R)-2-[(2-aminoacetyl)amino]cyclohexyl] nitrate is NCC(=O)N[C@@H]1CCCC[C@H]1O[N+](=O)[O-].
What is the InChIKey of [(1R,2R)-2-[(2-aminoacetyl)amino]cyclohexyl] nitrate?
The InChIKey is SRWPJAYRHZMELA-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H15N3O4/c9-5-8(12)10-6-3-1-2-4-7(6)15-11(13)14/h6-7H,1-5,9H2,(H,10,12)/t6-,7-/m1/s1.
What are the key properties of [(1R,2R)-2-[(2-aminoacetyl)amino]cyclohexyl] nitrate?
[(1R,2R)-2-[(2-aminoacetyl)amino]cyclohexyl] nitrate has a molecular weight of 217.22 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[(2-aminoacetyl)amino]cyclohexyl] nitrate is sourced from PubChem (CID 14799038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).