butan-2-yl 5-nitrofuran-2-carboxylate

C9H11NO5 — CID 5176362

IUPACbutan-2-yl 5-nitrofuran-2-carboxylate
SMILESCCC(C)OC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H11NO5/c1-3-6(2)14-9(11)7-4-5-8(15-7)10(12)13/h4-6H,3H2,1-2H3
InChIKeyBSVMKZQSUKHMQP-UHFFFAOYSA-N
MW213.19 g/mol
LogP2.14
Rot. Bonds4

About butan-2-yl 5-nitrofuran-2-carboxylate

butan-2-yl 5-nitrofuran-2-carboxylate (PubChem CID 5176362) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is butan-2-yl 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 5-nitrofuran-2-carboxylate
PubChem CID5176362
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Namebutan-2-yl 5-nitrofuran-2-carboxylate
SMILESCCC(C)OC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H11NO5/c1-3-6(2)14-9(11)7-4-5-8(15-7)10(12)13/h4-6H,3H2,1-2H3
InChIKeyBSVMKZQSUKHMQP-UHFFFAOYSA-N
XLogP2.14
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 52.14
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

[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2637595
(4-ethylphenyl) 5-nitrofuran-2-carboxylate
CID 47097105
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454872
N-butan-2-yl-5-nitrofuran-2-carboxamide
CID 4273319
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 46790038
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 23824731
octyl 5-nitrofuran-2-carboxylate
CID 5106395
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454886
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
butan-2-yl 4-nitrobenzoate
CID 591695
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454883
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 5-nitrofuran-2-carboxylate?
The IUPAC name of butan-2-yl 5-nitrofuran-2-carboxylate (CID 5176362) is butan-2-yl 5-nitrofuran-2-carboxylate.
What is the SMILES notation for butan-2-yl 5-nitrofuran-2-carboxylate?
The canonical SMILES for butan-2-yl 5-nitrofuran-2-carboxylate is CCC(C)OC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of butan-2-yl 5-nitrofuran-2-carboxylate?
The InChIKey is BSVMKZQSUKHMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c1-3-6(2)14-9(11)7-4-5-8(15-7)10(12)13/h4-6H,3H2,1-2H3.
What are the key properties of butan-2-yl 5-nitrofuran-2-carboxylate?
butan-2-yl 5-nitrofuran-2-carboxylate has a molecular weight of 213.19 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 5176362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).