2-nitroprop-2-enyl nitrate

C3H4N2O5 — CID 14322979

IUPAC2-nitroprop-2-enyl nitrate
SMILESC=C(CO[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H4N2O5/c1-3(4(6)7)2-10-5(8)9/h1-2H2
InChIKeyCVRWGJXSRPSRPF-UHFFFAOYSA-N
MW148.07 g/mol
LogP-0.01
Rot. Bonds4

About 2-nitroprop-2-enyl nitrate

2-nitroprop-2-enyl nitrate (PubChem CID 14322979) has the molecular formula C3H4N2O5 and a molecular weight of 148.07 g/mol. Its IUPAC name is 2-nitroprop-2-enyl nitrate.

Molecular Properties

Compound Name2-nitroprop-2-enyl nitrate
PubChem CID14322979
Molecular FormulaC3H4N2O5
Molecular Weight148.07 g/mol
Exact Mass148.01
IUPAC Name2-nitroprop-2-enyl nitrate
SMILESC=C(CO[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H4N2O5/c1-3(4(6)7)2-10-5(8)9/h1-2H2
InChIKeyCVRWGJXSRPSRPF-UHFFFAOYSA-N
XLogP-0.01
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.07
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
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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Related Compounds

2-Nitroprop-2-enyl nitrite
CID 88730819
Bis(2-nitroprop-2-enoxy)-oxoazanium
CID 88731959

Frequently Asked Questions

What is the IUPAC name of 2-nitroprop-2-enyl nitrate?
The IUPAC name of 2-nitroprop-2-enyl nitrate (CID 14322979) is 2-nitroprop-2-enyl nitrate.
What is the SMILES notation for 2-nitroprop-2-enyl nitrate?
The canonical SMILES for 2-nitroprop-2-enyl nitrate is C=C(CO[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-nitroprop-2-enyl nitrate?
The InChIKey is CVRWGJXSRPSRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O5/c1-3(4(6)7)2-10-5(8)9/h1-2H2.
What are the key properties of 2-nitroprop-2-enyl nitrate?
2-nitroprop-2-enyl nitrate has a molecular weight of 148.07 g/mol, XLogP of -0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroprop-2-enyl nitrate is sourced from PubChem (CID 14322979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).