(5-benzylfuran-2-yl) 2-nitrosobutanoate

C15H15NO4 — CID 54398216

IUPAC(5-benzylfuran-2-yl) 2-nitrosobutanoate
SMILESCCC(N=O)C(=O)Oc1ccc(Cc2ccccc2)o1
InChIInChI=1S/C15H15NO4/c1-2-13(16-18)15(17)20-14-9-8-12(19-14)10-11-6-4-3-5-7-11/h3-9,13H,2,10H2,1H3
InChIKeyVLNKCPBCWHRKRB-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.32
Rot. Bonds6

About (5-benzylfuran-2-yl) 2-nitrosobutanoate

(5-benzylfuran-2-yl) 2-nitrosobutanoate (PubChem CID 54398216) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is (5-benzylfuran-2-yl) 2-nitrosobutanoate.

Molecular Properties

Compound Name(5-benzylfuran-2-yl) 2-nitrosobutanoate
PubChem CID54398216
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name(5-benzylfuran-2-yl) 2-nitrosobutanoate
SMILESCCC(N=O)C(=O)Oc1ccc(Cc2ccccc2)o1
InChIInChI=1S/C15H15NO4/c1-2-13(16-18)15(17)20-14-9-8-12(19-14)10-11-6-4-3-5-7-11/h3-9,13H,2,10H2,1H3
InChIKeyVLNKCPBCWHRKRB-UHFFFAOYSA-N
XLogP3.32
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-benzylfuran-2-yl) 2-nitrosobutanoate 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-benzylfuran-2-yl) N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]carbamate
CID 91004116
5-[(2-ethylphenyl)methyl]furan-2-carboxylic acid
CID 21387582
methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate
CID 67425173
2-amino-5-benzylbenzoic acid
CID 23538086
benzyl 3,4-dimethylhexanoate
CID 123356915
1-(5-benzyl-2-propan-2-ylfuran-3-yl)-2-methylpropan-1-one
CID 122215697
phenyl 2-azido-3-phenylpropanoate
CID 75291356
ethyl 4-benzyl-5-methylfuran-2-carboxylate
CID 102582435
5-benzyl-N-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methyl]furan-2-carboxamide
CID 21046295
nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride
CID 174857329
2-nitroso-6-phenylhexanoic acid
CID 57068529
benzyl 1,3-dioxole-2-carboxylate
CID 91151024

Frequently Asked Questions

What is the IUPAC name of (5-benzylfuran-2-yl) 2-nitrosobutanoate?
The IUPAC name of (5-benzylfuran-2-yl) 2-nitrosobutanoate (CID 54398216) is (5-benzylfuran-2-yl) 2-nitrosobutanoate.
What is the SMILES notation for (5-benzylfuran-2-yl) 2-nitrosobutanoate?
The canonical SMILES for (5-benzylfuran-2-yl) 2-nitrosobutanoate is CCC(N=O)C(=O)Oc1ccc(Cc2ccccc2)o1.
What is the InChIKey of (5-benzylfuran-2-yl) 2-nitrosobutanoate?
The InChIKey is VLNKCPBCWHRKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-2-13(16-18)15(17)20-14-9-8-12(19-14)10-11-6-4-3-5-7-11/h3-9,13H,2,10H2,1H3.
What are the key properties of (5-benzylfuran-2-yl) 2-nitrosobutanoate?
(5-benzylfuran-2-yl) 2-nitrosobutanoate has a molecular weight of 273.29 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzylfuran-2-yl) 2-nitrosobutanoate is sourced from PubChem (CID 54398216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).