phenyl N-(2-nitrooxyethyl)carbamate

C9H10N2O5 — CID 15839956

IUPACphenyl N-(2-nitrooxyethyl)carbamate
SMILESO=C(NCCO[N+](=O)[O-])Oc1ccccc1
InChIInChI=1S/C9H10N2O5/c12-9(10-6-7-15-11(13)14)16-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)
InChIKeyFFMAOZHHKHZZSM-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.98
Rot. Bonds5

About phenyl N-(2-nitrooxyethyl)carbamate

phenyl N-(2-nitrooxyethyl)carbamate (PubChem CID 15839956) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is phenyl N-(2-nitrooxyethyl)carbamate.

Molecular Properties

Compound Namephenyl N-(2-nitrooxyethyl)carbamate
PubChem CID15839956
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Namephenyl N-(2-nitrooxyethyl)carbamate
SMILESO=C(NCCO[N+](=O)[O-])Oc1ccccc1
InChIInChI=1S/C9H10N2O5/c12-9(10-6-7-15-11(13)14)16-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)
InChIKeyFFMAOZHHKHZZSM-UHFFFAOYSA-N
XLogP0.98
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.98
H-Bond Donors ≤ 51
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of phenyl N-(2-nitrooxyethyl)carbamate?
The IUPAC name of phenyl N-(2-nitrooxyethyl)carbamate (CID 15839956) is phenyl N-(2-nitrooxyethyl)carbamate.
What is the SMILES notation for phenyl N-(2-nitrooxyethyl)carbamate?
The canonical SMILES for phenyl N-(2-nitrooxyethyl)carbamate is O=C(NCCO[N+](=O)[O-])Oc1ccccc1.
What is the InChIKey of phenyl N-(2-nitrooxyethyl)carbamate?
The InChIKey is FFMAOZHHKHZZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c12-9(10-6-7-15-11(13)14)16-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12).
What are the key properties of phenyl N-(2-nitrooxyethyl)carbamate?
phenyl N-(2-nitrooxyethyl)carbamate has a molecular weight of 226.19 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(2-nitrooxyethyl)carbamate is sourced from PubChem (CID 15839956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).