propyl 5-nitrofuran-2-carboxylate

C8H9NO5 — CID 29906

IUPACpropyl 5-nitrofuran-2-carboxylate
SMILESCCCOC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H9NO5/c1-2-5-13-8(10)6-3-4-7(14-6)9(11)12/h3-4H,2,5H2,1H3
InChIKeyKDWMOTCARFFLTQ-UHFFFAOYSA-N
MW199.16 g/mol
LogP1.75
Rot. Bonds4

About propyl 5-nitrofuran-2-carboxylate

propyl 5-nitrofuran-2-carboxylate (PubChem CID 29906) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is propyl 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Namepropyl 5-nitrofuran-2-carboxylate
PubChem CID29906
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Namepropyl 5-nitrofuran-2-carboxylate
SMILESCCCOC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H9NO5/c1-2-5-13-8(10)6-3-4-7(14-6)9(11)12/h3-4H,2,5H2,1H3
InChIKeyKDWMOTCARFFLTQ-UHFFFAOYSA-N
XLogP1.75
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 51.75
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 propyl 5-nitrofuran-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

5-Nitrofurfural
CID 12774
3-(5-Nitro-2-furyl)acrylic acid
CID 702695
5-Nitro-2-furanmethanediol diacetate
CID 7097
Ethyl 3-(5-nitro-2-furyl)acrylate
CID 899314
Methyl 5-nitro-2-furoate
CID 94882
5-Nitrofuryl-2-acrolein
CID 5462962
2-(Methoxymethyl)-5-nitrofuran
CID 11469
2-Acetyl-5-nitrofuran
CID 21348
5-Nitro-2-Furoic Acid
CID 12577
5-Nitrofurfuryl alcohol
CID 17230
Ethyl 5-nitro-2-furoate
CID 70341
1-(5-Nitro-2-furyl)-1-pentanone
CID 228591

Frequently Asked Questions

What is the IUPAC name of propyl 5-nitrofuran-2-carboxylate?
The IUPAC name of propyl 5-nitrofuran-2-carboxylate (CID 29906) is propyl 5-nitrofuran-2-carboxylate.
What is the SMILES notation for propyl 5-nitrofuran-2-carboxylate?
The canonical SMILES for propyl 5-nitrofuran-2-carboxylate is CCCOC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of propyl 5-nitrofuran-2-carboxylate?
The InChIKey is KDWMOTCARFFLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5/c1-2-5-13-8(10)6-3-4-7(14-6)9(11)12/h3-4H,2,5H2,1H3.
What are the key properties of propyl 5-nitrofuran-2-carboxylate?
propyl 5-nitrofuran-2-carboxylate has a molecular weight of 199.16 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 29906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).