(5-methoxyfuran-2-yl)methyl nitrate

C6H7NO5 — CID 122466231

IUPAC(5-methoxyfuran-2-yl)methyl nitrate
SMILESCOc1ccc(CO[N+](=O)[O-])o1
InChIInChI=1S/C6H7NO5/c1-10-6-3-2-5(12-6)4-11-7(8)9/h2-3H,4H2,1H3
InChIKeyHBPPADVVPRPIOJ-UHFFFAOYSA-N
MW173.12 g/mol
LogP1.00
Rot. Bonds4

About (5-methoxyfuran-2-yl)methyl nitrate

(5-methoxyfuran-2-yl)methyl nitrate (PubChem CID 122466231) has the molecular formula C6H7NO5 and a molecular weight of 173.12 g/mol. Its IUPAC name is (5-methoxyfuran-2-yl)methyl nitrate.

Molecular Properties

Compound Name(5-methoxyfuran-2-yl)methyl nitrate
PubChem CID122466231
Molecular FormulaC6H7NO5
Molecular Weight173.12 g/mol
Exact Mass173.03
IUPAC Name(5-methoxyfuran-2-yl)methyl nitrate
SMILESCOc1ccc(CO[N+](=O)[O-])o1
InChIInChI=1S/C6H7NO5/c1-10-6-3-2-5(12-6)4-11-7(8)9/h2-3H,4H2,1H3
InChIKeyHBPPADVVPRPIOJ-UHFFFAOYSA-N
XLogP1.00
TPSA74.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.12
LogP ≤ 51.00
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'}

Analyze (5-methoxyfuran-2-yl)methyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-methoxyfuran-2-yl)methyl nitrate?
The IUPAC name of (5-methoxyfuran-2-yl)methyl nitrate (CID 122466231) is (5-methoxyfuran-2-yl)methyl nitrate.
What is the SMILES notation for (5-methoxyfuran-2-yl)methyl nitrate?
The canonical SMILES for (5-methoxyfuran-2-yl)methyl nitrate is COc1ccc(CO[N+](=O)[O-])o1.
What is the InChIKey of (5-methoxyfuran-2-yl)methyl nitrate?
The InChIKey is HBPPADVVPRPIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO5/c1-10-6-3-2-5(12-6)4-11-7(8)9/h2-3H,4H2,1H3.
What are the key properties of (5-methoxyfuran-2-yl)methyl nitrate?
(5-methoxyfuran-2-yl)methyl nitrate has a molecular weight of 173.12 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxyfuran-2-yl)methyl nitrate is sourced from PubChem (CID 122466231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).