(4-formamidocyclohexyl) nitrate

C7H12N2O4 — CID 15133130

IUPAC(4-formamidocyclohexyl) nitrate
SMILESO=CNC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C7H12N2O4/c10-5-8-6-1-3-7(4-2-6)13-9(11)12/h5-7H,1-4H2,(H,8,10)
InChIKeyINGRQYCQYGKEOC-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.25
Rot. Bonds4

About (4-formamidocyclohexyl) nitrate

(4-formamidocyclohexyl) nitrate (PubChem CID 15133130) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is (4-formamidocyclohexyl) nitrate.

Molecular Properties

Compound Name(4-formamidocyclohexyl) nitrate
PubChem CID15133130
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name(4-formamidocyclohexyl) nitrate
SMILESO=CNC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C7H12N2O4/c10-5-8-6-1-3-7(4-2-6)13-9(11)12/h5-7H,1-4H2,(H,8,10)
InChIKeyINGRQYCQYGKEOC-UHFFFAOYSA-N
XLogP0.25
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-formamidocyclohexyl) nitrate?
The IUPAC name of (4-formamidocyclohexyl) nitrate (CID 15133130) is (4-formamidocyclohexyl) nitrate.
What is the SMILES notation for (4-formamidocyclohexyl) nitrate?
The canonical SMILES for (4-formamidocyclohexyl) nitrate is O=CNC1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of (4-formamidocyclohexyl) nitrate?
The InChIKey is INGRQYCQYGKEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4/c10-5-8-6-1-3-7(4-2-6)13-9(11)12/h5-7H,1-4H2,(H,8,10).
What are the key properties of (4-formamidocyclohexyl) nitrate?
(4-formamidocyclohexyl) nitrate has a molecular weight of 188.18 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formamidocyclohexyl) nitrate is sourced from PubChem (CID 15133130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).