(1-carbamoylcyclohexyl) nitrate

C7H12N2O4 — CID 69018199

IUPAC(1-carbamoylcyclohexyl) nitrate
SMILESNC(=O)C1(O[N+](=O)[O-])CCCCC1
InChIInChI=1S/C7H12N2O4/c8-6(10)7(13-9(11)12)4-2-1-3-5-7/h1-5H2,(H2,8,10)
InChIKeyYMPLSBKCVWTNSE-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.38
Rot. Bonds3

About (1-carbamoylcyclohexyl) nitrate

(1-carbamoylcyclohexyl) nitrate (PubChem CID 69018199) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is (1-carbamoylcyclohexyl) nitrate.

Molecular Properties

Compound Name(1-carbamoylcyclohexyl) nitrate
PubChem CID69018199
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name(1-carbamoylcyclohexyl) nitrate
SMILESNC(=O)C1(O[N+](=O)[O-])CCCCC1
InChIInChI=1S/C7H12N2O4/c8-6(10)7(13-9(11)12)4-2-1-3-5-7/h1-5H2,(H2,8,10)
InChIKeyYMPLSBKCVWTNSE-UHFFFAOYSA-N
XLogP0.38
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.38
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 (1-carbamoylcyclohexyl) nitrate?
The IUPAC name of (1-carbamoylcyclohexyl) nitrate (CID 69018199) is (1-carbamoylcyclohexyl) nitrate.
What is the SMILES notation for (1-carbamoylcyclohexyl) nitrate?
The canonical SMILES for (1-carbamoylcyclohexyl) nitrate is NC(=O)C1(O[N+](=O)[O-])CCCCC1.
What is the InChIKey of (1-carbamoylcyclohexyl) nitrate?
The InChIKey is YMPLSBKCVWTNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4/c8-6(10)7(13-9(11)12)4-2-1-3-5-7/h1-5H2,(H2,8,10).
What are the key properties of (1-carbamoylcyclohexyl) nitrate?
(1-carbamoylcyclohexyl) nitrate has a molecular weight of 188.18 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcyclohexyl) nitrate is sourced from PubChem (CID 69018199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).